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

C15H11Cl2N3OS — CID 134110883

IUPAC4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1Cl
InChIInChI=1S/C15H11Cl2N3OS/c16-10-5-7-11(8-6-10)22-9-14-18-19-15(21)20(14)13-4-2-1-3-12(13)17/h1-8H,9H2,(H,19,21)
InChIKeyHFPZLQGQECQBRJ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.16
Rot. Bonds4

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

4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one (PubChem CID 134110883) has the molecular formula C15H11Cl2N3OS and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
PubChem CID134110883
Molecular FormulaC15H11Cl2N3OS
Molecular Weight352.25 g/mol
Exact Mass351.00
IUPAC Name4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1Cl
InChIInChI=1S/C15H11Cl2N3OS/c16-10-5-7-11(8-6-10)22-9-14-18-19-15(21)20(14)13-4-2-1-3-12(13)17/h1-8H,9H2,(H,19,21)
InChIKeyHFPZLQGQECQBRJ-UHFFFAOYSA-N
XLogP4.16
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one (CID 134110883) is 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HFPZLQGQECQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3OS/c16-10-5-7-11(8-6-10)22-9-14-18-19-15(21)20(14)13-4-2-1-3-12(13)17/h1-8H,9H2,(H,19,21).
What are the key properties of 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 352.25 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134110883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).