1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H17ClFN3OS2 — CID 2396110

IUPAC1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C22H17ClFN3OS2/c23-20-11-10-19(30-20)18(28)14-29-22-26-25-21(16-8-4-5-9-17(16)24)27(22)13-12-15-6-2-1-3-7-15/h1-11H,12-14H2
InChIKeyITIWPHFESFELEK-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.02
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2396110) has the molecular formula C22H17ClFN3OS2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2396110
Molecular FormulaC22H17ClFN3OS2
Molecular Weight457.98 g/mol
Exact Mass457.05
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C22H17ClFN3OS2/c23-20-11-10-19(30-20)18(28)14-29-22-26-25-21(16-8-4-5-9-17(16)24)27(22)13-12-15-6-2-1-3-7-15/h1-11H,12-14H2
InChIKeyITIWPHFESFELEK-UHFFFAOYSA-N
XLogP6.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-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

Related Compounds

CID 18288125
CID 18288125
CID 11153733
CID 11153733
CID 666732
CID 666732
CID 2040413
CID 2040413
CID 2233849
CID 2233849
CID 4438402
CID 4438402
CID 24882534
CID 24882534
CID 1071179
CID 1071179
CID 2094371
CID 2094371
CID 2096424
CID 2096424
CID 2138929
CID 2138929
CID 2224053
CID 2224053

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2396110) is 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ITIWPHFESFELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3OS2/c23-20-11-10-19(30-20)18(28)14-29-22-26-25-21(16-8-4-5-9-17(16)24)27(22)13-12-15-6-2-1-3-7-15/h1-11H,12-14H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 457.98 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2396110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).