3-Amino-4-(4-cyclopropyl-1-naphthyl)-1H-1,2,4-triazole-5(4H)-thione - CAS 878671-96-6

Name: 3-Amino-4-(4-cyclopropyl-1-naphthyl)-1H-1,2,4-triazole-5(4H)-thione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB038662
Product Name:	3-Amino-4-(4-cyclopropyl-1-naphthyl)-1H-1,2,4-triazole-5(4H)-thione
CAS:	878671-96-6
Synonyms:	3-Amino-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-5-thiol; 3-amino-4-(4-cyclopropyl-1-naphthalenyl)-1H-1,2,4-triazole-5-thione; 5-Amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione; 3H-1,2,4-Triazole-3-thione, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-

Technical Data

IUPAC Name:	3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
Description:	3-Amino-4-(4-cyclopropyl-1-naphthyl)-1H-1,2,4-triazole-5(4H)-thione is an intermediate of Lesinurad, a HEK293 cell-based inhibitor.
Molecular Weight:	282.36
Molecular Formula:	C15H14N4S
Canonical SMILES:	C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NNC4=S)N
InChI:	InChI=1S/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
InChI Key:	VHPOGQZYQNLNNN-UHFFFAOYSA-N
Boiling Point:	475.2±38.0°C (Predicted)
Purity:	>98%
Density:	1.52±0.1 g/cm3 (Predicted)
Storage:	Store at 2-8°C
LogP:	3.75000

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2020062720-A1	Novel preparation method for anti-gout drug lesinurad, and key intermediate thereof	20170517
CZ-2016491-A3	Process for the preparation of 5-amino-4- (1-cyclopropylnaphthalen-4-yl) -4H-1,2,4-triazole-3-thiol, key intermediate for the production of 2- (5-bromo-4- (1-cyclopropylnaphthalene-4) -yl) -4H-1,2,4-triazol-3-ylthio) acetic acid lesinurad	20160811
EP-3281941-A1	Process for preparing 2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4h-1,2,4-triazol-3-ylthio)acetic acid	20160811
EP-3281941-B1	Process for preparing 2-(5-bromo-4-(1-cyclopropylnaphthalen-4-yl)-4h-1,2,4-triazol-3-ylthio)acetic acid	20160811
US-10183915-B2	Axially chiral isomers, and preparation methods therefor and pharmaceutical uses thereof	20150403

Complexity:	445
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.09391764
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	282.09391764
Rotatable Bond Count:	2
Topological Polar Surface Area:	85.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1