2-(1,2,4-Triazol-1-yl)benzylamine - CAS 449756-97-2

Name: 2-(1,2,4-Triazol-1-yl)benzylamine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025737
Product Name:	2-(1,2,4-Triazol-1-yl)benzylamine
CAS:	449756-97-2
Synonyms:	[2-(1,2,4-triazol-1-yl)phenyl]methanamine; [2-(1,2,4-triazol-1-yl)phenyl]methanamine

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Computed Properties

IUPAC Name:	[2-(1,2,4-triazol-1-yl)phenyl]methanamine
Description:	2-(1,2,4-Triazol-1-yl)benzylamine (CAS# 449756-97-2) is a useful research chemical.
Molecular Weight:	174.20
Molecular Formula:	C9H10N4
Canonical SMILES:	C1=CC=C(C(=C1)CN)N2C=NC=N2
InChI:	InChI=1S/C9H10N4/c10-5-8-3-1-2-4-9(8)13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChI Key:	NIIBEJVCPXCXBQ-UHFFFAOYSA-N
Boiling Point:	375.9 °C at 760 mmHg
Density:	1.26 g/cm³
MDL:	MFCD12027080
LogP:	1.42630

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Related Functional Groups

Triazole/Tetrazole

[25537-64-8]C3H3Br2N3
4,5-Dibromo-1-methyl-1,2,3-triazole
[13616-37-0]C5H8N4O2
Ethyl 1H-tetrazole-5-acetate
[1823442-03-0]C8H12BrN3O2
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823421-51-7]C8H12ClN3O2
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823829-53-3]C7H10ClN3O2
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)propanoate
[1823402-73-8]C8H12ClN3O2
Ethyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
EP-2634190-A1	Pyrazolo-triazine derivatives as selective cyclin-dependent kinase inhinitors	20120301
EP-2820020-B1	Pyrazolo-triazine derivatives as selective cyclin-dependent kinase inhibitors	20120301
US-2015018329-A1	Pharmaceutically active pyrazolo-triazine derivatives	20120301
WO-2013128028-A1	Pyrazolo - triazine derivatives as selective cyclin- dependent kinase inhinitors	20120301
US-2010179166-A1	Carboxamide heterocyclic cgrp receptor antagonists	20070605

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.090546336
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	174.090546336
Rotatable Bond Count:	2
Topological Polar Surface Area:	56.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5