[1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C14H21F3N6O — CID 70748626

IUPAC[1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cn(CCN2CCNCC2)nn1)N1CCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N6O/c15-14(16,17)12-2-1-5-23(12)13(24)11-10-22(20-19-11)9-8-21-6-3-18-4-7-21/h10,12,18H,1-9H2
InChIKeySQSKXIRWBOXNFU-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.35
Rot. Bonds4

About [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 70748626) has the molecular formula C14H21F3N6O and a molecular weight of 346.36 g/mol. Its IUPAC name is [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID70748626
Molecular FormulaC14H21F3N6O
Molecular Weight346.36 g/mol
Exact Mass346.17
IUPAC Name[1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cn(CCN2CCNCC2)nn1)N1CCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N6O/c15-14(16,17)12-2-1-5-23(12)13(24)11-10-22(20-19-11)9-8-21-6-3-18-4-7-21/h10,12,18H,1-9H2
InChIKeySQSKXIRWBOXNFU-UHFFFAOYSA-N
XLogP0.35
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone 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-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 70748626) is [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cn(CCN2CCNCC2)nn1)N1CCCC1C(F)(F)F.
What is the InChIKey of [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SQSKXIRWBOXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O/c15-14(16,17)12-2-1-5-23(12)13(24)11-10-22(20-19-11)9-8-21-6-3-18-4-7-21/h10,12,18H,1-9H2.
What are the key properties of [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 346.36 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-piperazin-1-ylethyl)triazol-4-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70748626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).