5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline - CAS 450399-92-5

Catalog:	BB025751
Product Name:	5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline
CAS:	450399-92-5
Synonyms:	5-chloro-2-(1,2,4-triazol-1-yl)aniline

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Computed Properties

IUPAC Name:	5-chloro-2-(1,2,4-triazol-1-yl)aniline
Description:	5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline (CAS# 450399-92-5) is a useful research chemical.
Molecular Weight:	194.62
Molecular Formula:	C8H7ClN4
Canonical SMILES:	C1=CC(=C(C=C1Cl)N)N2C=NC=N2
InChI:	InChI=1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
InChI Key:	HJSKDFBSZMCRAJ-UHFFFAOYSA-N
Boiling Point:	396.6 °C at 760 mmHg
Purity:	95 %
Density:	1.49 g/cm³
MDL:	MFCD04971015
LogP:	2.08410

Publication Number	Title	Priority Date
WO-2021110076-A1	Oxamide derivatives, preparation method therefor and use thereof in medicine	20191204
US-10240084-B2	Non-crystallizable pi-conjugated molecular glass mixtures, charge transporting molecular glass mixtures, luminescent molecular glass mixtures, or combinations thereof for organic light emitting diodes and other organic electronics and photonics applications	20140325
US-2015275076-A1	Non-crystallizable Pi-conjugated Molecular Glass Mixtures, Charge Transporting Molecular Glass Mixtures, Luminescent Molecular Glass Mixtures, or Combinations Thereof for Organic Light Emitting Diodes and other Organic Electronics and Photonics Applications	20140325
WO-02064211-A1	Thrombin inhibitors	20010209

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Triazole/Tetrazole

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Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H413 (97.44%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501
Signal Word:	Warning

Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.0359239
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.0359239
Rotatable Bond Count:	1
Topological Polar Surface Area:	56.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6