1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H16BrN3OS — CID 18203578

IUPAC1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1cnnc1SCC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrN3OS/c1-2-22-12-20-21-18(22)24-11-17(23)15-5-3-13(4-6-15)14-7-9-16(19)10-8-14/h3-10,12H,2,11H2,1H3
InChIKeyJGQAZYHOBNXODY-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.70
Rot. Bonds6

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

1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18203578) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18203578
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1cnnc1SCC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrN3OS/c1-2-22-12-20-21-18(22)24-11-17(23)15-5-3-13(4-6-15)14-7-9-16(19)10-8-14/h3-10,12H,2,11H2,1H3
InChIKeyJGQAZYHOBNXODY-UHFFFAOYSA-N
XLogP4.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone 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 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18203578) is 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1cnnc1SCC(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JGQAZYHOBNXODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-2-22-12-20-21-18(22)24-11-17(23)15-5-3-13(4-6-15)14-7-9-16(19)10-8-14/h3-10,12H,2,11H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 402.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18203578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).