3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C15H12N6S — CID 848904

IUPAC3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C15H12N6S/c22-15-18-17-14(21(15)11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16-19-20/h1-9H,10H2,(H,18,22)
InChIKeyZWZYEESDHOONDV-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.72
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 848904) has the molecular formula C15H12N6S and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID848904
Molecular FormulaC15H12N6S
Molecular Weight308.37 g/mol
Exact Mass308.08
IUPAC Name3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C15H12N6S/c22-15-18-17-14(21(15)11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16-19-20/h1-9H,10H2,(H,18,22)
InChIKeyZWZYEESDHOONDV-UHFFFAOYSA-N
XLogP2.72
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 848904) is 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZWZYEESDHOONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S/c22-15-18-17-14(21(15)11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16-19-20/h1-9H,10H2,(H,18,22).
What are the key properties of 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 308.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 848904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).