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

C15H11Cl2N3OS — CID 56690641

IUPAC4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl2N3OS/c16-10-1-5-12(6-2-10)20-14(18-19-15(20)21)9-22-13-7-3-11(17)4-8-13/h1-8H,9H2,(H,19,21)
InChIKeyDZAXWZMMQZCHNJ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.16
Rot. Bonds4

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

4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one (PubChem CID 56690641) has the molecular formula C15H11Cl2N3OS and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
PubChem CID56690641
Molecular FormulaC15H11Cl2N3OS
Molecular Weight352.25 g/mol
Exact Mass351.00
IUPAC Name4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl2N3OS/c16-10-1-5-12(6-2-10)20-14(18-19-15(20)21)9-22-13-7-3-11(17)4-8-13/h1-8H,9H2,(H,19,21)
InChIKeyDZAXWZMMQZCHNJ-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-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one (CID 56690641) is 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is DZAXWZMMQZCHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3OS/c16-10-1-5-12(6-2-10)20-14(18-19-15(20)21)9-22-13-7-3-11(17)4-8-13/h1-8H,9H2,(H,19,21).
What are the key properties of 4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one?
4-(4-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-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).