3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one

C15H12ClN3OS — CID 2824787

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)21-10-14-17-18-15(20)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)
InChIKeyXZAALUVKVHHSCU-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.51
Rot. Bonds4

About 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 2824787) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID2824787
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)21-10-14-17-18-15(20)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)
InChIKeyXZAALUVKVHHSCU-UHFFFAOYSA-N
XLogP3.51
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 2824787) is 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is XZAALUVKVHHSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)21-10-14-17-18-15(20)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 317.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2824787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).