[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

C14H19F3N4O — CID 128894526

IUPAC[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C14H19F3N4O/c15-14(16,17)11-3-1-2-9(6-11)13(22)21-5-4-10(7-21)12-18-8-19-20-12/h8-11H,1-7H2,(H,18,19,20)
InChIKeyTWBYKLJYRCNZFD-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.49
Rot. Bonds2

About [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 128894526) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID128894526
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C14H19F3N4O/c15-14(16,17)11-3-1-2-9(6-11)13(22)21-5-4-10(7-21)12-18-8-19-20-12/h8-11H,1-7H2,(H,18,19,20)
InChIKeyTWBYKLJYRCNZFD-UHFFFAOYSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]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 [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (CID 128894526) is [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCC(C(F)(F)F)C1)N1CCC(c2ncn[nH]2)C1.
What is the InChIKey of [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is TWBYKLJYRCNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c15-14(16,17)11-3-1-2-9(6-11)13(22)21-5-4-10(7-21)12-18-8-19-20-12/h8-11H,1-7H2,(H,18,19,20).
What are the key properties of [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 316.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 128894526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).