1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H16F3N3O2 — CID 103161037

IUPAC1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CC(O)CC2CCCC2)nn1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11(20)10-7-18(17-16-10)6-9(19)5-8-3-1-2-4-8/h7-9,19H,1-6H2
InChIKeySJISXJWEDYVYDN-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.96
Rot. Bonds5

About 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 103161037) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID103161037
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CC(O)CC2CCCC2)nn1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11(20)10-7-18(17-16-10)6-9(19)5-8-3-1-2-4-8/h7-9,19H,1-6H2
InChIKeySJISXJWEDYVYDN-UHFFFAOYSA-N
XLogP1.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(3-cyclopentyl-2-hydroxypropyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 103161037) is 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CC(O)CC2CCCC2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is SJISXJWEDYVYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)11(20)10-7-18(17-16-10)6-9(19)5-8-3-1-2-4-8/h7-9,19H,1-6H2.
What are the key properties of 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 291.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyclopentyl-2-hydroxypropyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 103161037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).