Methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-pyrazole-3-carboxylate - CAS 925580-03-6

Name: Methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-pyrazole-3-carboxylate
Brand: BOC Sciences
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Catalog:	BB049897
Product Name:	Methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-pyrazole-3-carboxylate
CAS:	925580-03-6
Synonyms:	1-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 1-(((4-amino-4H-1,2,4-triazol-3-yl)thio)methyl)-1H-pyrazole-3-carboxylate; methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate

Technical Data

IUPAC Name:	methyl 1-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-3-carboxylate
Description:	Methyl 1-{[(4-amino-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-pyrazole-3-carboxylate (CAS# 925580-03-6 ) is a useful research chemical.
Molecular Weight:	254.27
Molecular Formula:	C8H10N6O2S
Canonical SMILES:	COC(=O)C1=NN(C=C1)CSC2=NN=CN2N
InChI:	InChI=1S/C8H10N6O2S/c1-16-7(15)6-2-3-13(12-6)5-17-8-11-10-4-14(8)9/h2-4H,5,9H2,1H3
InChI Key:	PGHXAGDUDQAEPA-UHFFFAOYSA-N
Boiling Point:	498.2±51.0 °C at 760 mmHg
Density:	1.64±0.1 g/cm³

Complexity:	281
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.05859476
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	254.05859476
Rotatable Bond Count:	5
Topological Polar Surface Area:	126
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2