4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

C15H12ClN3OS — CID 46933524

IUPAC4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)c1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-12(9-7-11)19-14(17-18-15(19)21)13(20)10-4-2-1-3-5-10/h1-9,13,20H,(H,18,21)
InChIKeyDCPGQYNLUZFNIP-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.66
Rot. Bonds3

About 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 46933524) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID46933524
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1)c1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-12(9-7-11)19-14(17-18-15(19)21)13(20)10-4-2-1-3-5-10/h1-9,13,20H,(H,18,21)
InChIKeyDCPGQYNLUZFNIP-UHFFFAOYSA-N
XLogP3.66
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 46933524) is 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is OC(c1ccccc1)c1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DCPGQYNLUZFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-8-12(9-7-11)19-14(17-18-15(19)21)13(20)10-4-2-1-3-5-10/h1-9,13,20H,(H,18,21).
What are the key properties of 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 317.80 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46933524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).