1-Methyl-1,2,3-triazole - CAS 16681-65-5

Catalog:	BB012319
Product Name:	1-Methyl-1,2,3-triazole
CAS:	16681-65-5
Synonyms:	1-methyltriazole; 1-methyltriazole

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Computed Properties

IUPAC Name:	1-methyltriazole
Description:	An azole compound used for binding affinity with various cytochrome P 450 (CYP) proteins.
Molecular Weight:	83.09
Molecular Formula:	C3H5N3
Canonical SMILES:	CN1C=CN=N1
InChI:	InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3
InChI Key:	JWAWEQBUZOGIBZ-UHFFFAOYSA-N
Boiling Point:	223-225 °C
Density:	1.17 g/cm³
MDL:	MFCD09743793
LogP:	-0.18490

Publication Number	Title	Priority Date
US-2016176864-A1	Novel tricyclic compounds as anticancer agents	20141223
WO-2015179308-A1	Boronic acid derivatives and therapeutic uses thereof	20140519
WO-2015160634-A1	Factor ixa inhibitors	20140416
WO-2015160636-A1	Factor ixa inhibitors	20140416
US-2015266867-A1	Monobactam organic compounds for the treatment of bacterial infections	20140324

PMID	Publication Date	Title	Journal
22137933	20120315	Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family	Bioorganic & medicinal chemistry
20148564	20100311	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template	Journal of medicinal chemistry

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Related Functional Groups

Triazole/Tetrazole

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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

Complexity:	45.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	83.048347172
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	83.048347172
Rotatable Bond Count:	0
Topological Polar Surface Area:	30.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3