1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone

C13H8F3N3OS — CID 63737966

IUPAC1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2csc3ccccc23)nn1)C(F)(F)F
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)12(20)10-6-19(18-17-10)5-8-7-21-11-4-2-1-3-9(8)11/h1-4,6-7H,5H2
InChIKeyQSCLYBZNXNRAOU-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.29
Rot. Bonds3

About 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63737966) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63737966
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2csc3ccccc23)nn1)C(F)(F)F
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)12(20)10-6-19(18-17-10)5-8-7-21-11-4-2-1-3-9(8)11/h1-4,6-7H,5H2
InChIKeyQSCLYBZNXNRAOU-UHFFFAOYSA-N
XLogP3.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone 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

[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]methanol
CID 63737092
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
CID 63737907
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580521
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782
1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 64773563
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 63737966) is 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2csc3ccccc23)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is QSCLYBZNXNRAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c14-13(15,16)12(20)10-6-19(18-17-10)5-8-7-21-11-4-2-1-3-9(8)11/h1-4,6-7H,5H2.
What are the key properties of 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 311.29 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63737966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).