3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one

C15H9Cl4N3OS — CID 134102362

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H9Cl4N3OS/c16-8-1-3-10(4-2-8)24-7-13-20-21-15(23)22(13)14-11(18)5-9(17)6-12(14)19/h1-6H,7H2,(H,21,23)
InChIKeyALCHTXYBLHLEIO-UHFFFAOYSA-N
MW421.14 g/mol
LogP5.47
Rot. Bonds4

About 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one

3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 134102362) has the molecular formula C15H9Cl4N3OS and a molecular weight of 421.14 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID134102362
Molecular FormulaC15H9Cl4N3OS
Molecular Weight421.14 g/mol
Exact Mass418.92
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H9Cl4N3OS/c16-8-1-3-10(4-2-8)24-7-13-20-21-15(23)22(13)14-11(18)5-9(17)6-12(14)19/h1-6H,7H2,(H,21,23)
InChIKeyALCHTXYBLHLEIO-UHFFFAOYSA-N
XLogP5.47
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.14
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(((4-chlorophenyl)thio)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 2824787
4-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
CID 56690641
4-(3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-5-one
CID 134110880
3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one
CID 134110882
4-(2-chlorophenyl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 134110883

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one (CID 134102362) is 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ALCHTXYBLHLEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4N3OS/c16-8-1-3-10(4-2-8)24-7-13-20-21-15(23)22(13)14-11(18)5-9(17)6-12(14)19/h1-6H,7H2,(H,21,23).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one?
3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 421.14 g/mol, XLogP of 5.47, 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-(2,4,6-trichlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134102362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).