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Home > Nitro Compounds > 1803598-12-0
1803598-12-0 | 5-methyl-4-(2-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CAS No: 1803598-12-0 Catalog No: AG01AC3Z MDL No:MFCD26407857
Product Description
Catalog Number:
AG01AC3Z
Chemical Name:
5-methyl-4-(2-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
1803598-12-0
Molecular Formula:
C9H8N4O2S
Molecular Weight:
236.2504
MDL Number:
MFCD26407857
IUPAC Name:
3-methyl-4-(2-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C9H8N4O2S/c1-6-10-11-9(16)12(6)7-4-2-3-5-8(7)13(14)15/h2-5H,1H3,(H,11,16)
InChI Key:
ZUFLYWDFAZENKO-UHFFFAOYSA-N
SMILES:
Cc1nnc(n1c1ccccc1[N+](=O)[O-])S
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.037g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.249g/mol
Monoisotopic Mass:
236.037g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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