3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol-4-amine - CAS 956393-22-9

Name: 3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol-4-amine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB049964
Product Name:	3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol-4-amine
CAS:	956393-22-9
Synonyms:	3-(3,5-dimethyl-4-nitropyrazol-1-ylmethylsulfanyl)-[1,2,4]triazol-4-ylamine; 3-(((3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)thio)-4H-1,2,4-triazol-4-amine; 3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]thio}-4H-1,2,4-triazol-4-amine

Technical Data

IUPAC Name:	3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine
Description:	3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol-4-amine (CAS# 956393-22-9 ) is a useful research chemical.
Molecular Weight:	269.29
Molecular Formula:	C8H11N7O2S
Canonical SMILES:	CC1=C(C(=NN1CSC2=NN=CN2N)C)[N+](=O)[O-]
InChI:	InChI=1S/C8H11N7O2S/c1-5-7(15(16)17)6(2)14(12-5)4-18-8-11-10-3-13(8)9/h3H,4,9H2,1-2H3
InChI Key:	TUYYUVQTBOLBSV-UHFFFAOYSA-N
Boiling Point:	512.2±60.0 °C (Predicted)
Density:	1.73±0.1 g/cm³(Predicted)

Complexity:	314
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	269.06949379
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	269.06949379
Rotatable Bond Count:	3
Topological Polar Surface Area:	146
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7