3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C15H12N4O2S — CID 764374

IUPAC3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h2-9H,1H3,(H,17,22)
InChIKeyTVNYNMOYWJLTCZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.81
Rot. Bonds3

About 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 764374) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID764374
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h2-9H,1H3,(H,17,22)
InChIKeyTVNYNMOYWJLTCZ-UHFFFAOYSA-N
XLogP3.81
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
4-(3-chlorophenyl)-5-(5-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CID 2796934
4-Allyl-5-(3-nitrophenyl)-4h-1,2,4-triazole-3-thiol
CID 720910
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
5-(3-nitrophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 677491
4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 767487
4-Phenyl-5-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 803041
3-(3-nitrophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 800270
4-(4-bromophenyl)-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CID 1294576
4-butyl-5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2205509

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 764374) is 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TVNYNMOYWJLTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h2-9H,1H3,(H,17,22).
What are the key properties of 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).