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

C15H10Cl3N3OS — CID 134110882

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H10Cl3N3OS/c16-9-4-6-10(7-5-9)23-8-13-19-20-15(22)21(13)14-11(17)2-1-3-12(14)18/h1-7H,8H2,(H,20,22)
InChIKeyRTBPAQNAWZEGKW-UHFFFAOYSA-N
MW386.69 g/mol
LogP4.81
Rot. Bonds4

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

3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 134110882) has the molecular formula C15H10Cl3N3OS and a molecular weight of 386.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID134110882
Molecular FormulaC15H10Cl3N3OS
Molecular Weight386.69 g/mol
Exact Mass384.96
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H10Cl3N3OS/c16-9-4-6-10(7-5-9)23-8-13-19-20-15(22)21(13)14-11(17)2-1-3-12(14)18/h1-7H,8H2,(H,20,22)
InChIKeyRTBPAQNAWZEGKW-UHFFFAOYSA-N
XLogP4.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.69
LogP ≤ 54.81
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-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one (CID 134110882) is 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RTBPAQNAWZEGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3OS/c16-9-4-6-10(7-5-9)23-8-13-19-20-15(22)21(13)14-11(17)2-1-3-12(14)18/h1-7H,8H2,(H,20,22).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one?
3-[(4-chlorophenyl)sulfanylmethyl]-4-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 386.69 g/mol, XLogP of 4.81, 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-(2,6-dichlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134110882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).