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

C12H12ClN3O2S — CID 60626261

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C12H12ClN3O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyKNJNHOVWFYJJGE-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.22
Rot. Bonds5

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

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 60626261) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID60626261
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C12H12ClN3O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyKNJNHOVWFYJJGE-UHFFFAOYSA-N
XLogP2.22
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.22
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 60626261) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)c2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is KNJNHOVWFYJJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,18).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.77 g/mol, XLogP of 2.22, 5 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).