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

C15H12N4O2S — CID 800270

IUPAC4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C15H12N4O2S/c20-19(21)13-8-4-7-12(9-13)14-16-17-15(22)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)
InChIKeyAQJIGPKXAIINEO-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.56
Rot. Bonds4

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

4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 800270) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID800270
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C15H12N4O2S/c20-19(21)13-8-4-7-12(9-13)14-16-17-15(22)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)
InChIKeyAQJIGPKXAIINEO-UHFFFAOYSA-N
XLogP3.56
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 800270) is 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AQJIGPKXAIINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-19(21)13-8-4-7-12(9-13)14-16-17-15(22)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22).
What are the key properties of 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 312.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).