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

C18H17N3OS — CID 865287

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyGFQOBDVRSFYXCB-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.94
Rot. Bonds6

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 865287) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID865287
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H17N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyGFQOBDVRSFYXCB-UHFFFAOYSA-N
XLogP3.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 865287) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is GFQOBDVRSFYXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 323.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 865287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).