3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C15H12N4O2S — CID 2659873

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4O2S/c20-19(21)14-8-6-12(7-9-14)10-22-15-17-16-11-18(15)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyDAKGTRDCTPCTKJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.47
Rot. Bonds5

About 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 2659873) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID2659873
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4O2S/c20-19(21)14-8-6-12(7-9-14)10-22-15-17-16-11-18(15)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyDAKGTRDCTPCTKJ-UHFFFAOYSA-N
XLogP3.47
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8786936
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7380461
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337519
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 2659873) is 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nncn2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is DAKGTRDCTPCTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-19(21)14-8-6-12(7-9-14)10-22-15-17-16-11-18(15)13-4-2-1-3-5-13/h1-9,11H,10H2.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 312.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2659873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).