2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C18H16ClN3OS — CID 2224053

IUPAC2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3OS/c1-2-22-17(14-9-6-10-15(19)11-14)20-21-18(22)24-12-16(23)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyFJAOIBSCOINUPT-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.59
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2224053) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2224053
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3OS/c1-2-22-17(14-9-6-10-15(19)11-14)20-21-18(22)24-12-16(23)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyFJAOIBSCOINUPT-UHFFFAOYSA-N
XLogP4.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2224053) is 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is FJAOIBSCOINUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-2-22-17(14-9-6-10-15(19)11-14)20-21-18(22)24-12-16(23)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 357.87 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2224053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).