3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C11H10ClN3O2S — CID 60645588

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C11H10ClN3O2S/c1-15-10(17)13-14-11(15)18-6-9(16)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,17)
InChIKeyQSVFEASUACHCHQ-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.74
Rot. Bonds4

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

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60645588) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60645588
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C11H10ClN3O2S/c1-15-10(17)13-14-11(15)18-6-9(16)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,17)
InChIKeyQSVFEASUACHCHQ-UHFFFAOYSA-N
XLogP1.74
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 60645588) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCC(=O)c2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QSVFEASUACHCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-15-10(17)13-14-11(15)18-6-9(16)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,17).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.74 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).