(3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone

C13H18F3N3O — CID 105129401

IUPAC(3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCCCn1nncc1C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-2-7-19-11(8-17-18-19)12(20)9-5-3-4-6-10(9)13(14,15)16/h8-10H,2-7H2,1H3
InChIKeyWASWVKLKGGSGPA-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.24
Rot. Bonds4

About (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone

(3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 105129401) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID105129401
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name(3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCCCn1nncc1C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-2-7-19-11(8-17-18-19)12(20)9-5-3-4-6-10(9)13(14,15)16/h8-10H,2-7H2,1H3
InChIKeyWASWVKLKGGSGPA-UHFFFAOYSA-N
XLogP3.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone (CID 105129401) is (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone is CCCn1nncc1C(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is WASWVKLKGGSGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-7-19-11(8-17-18-19)12(20)9-5-3-4-6-10(9)13(14,15)16/h8-10H,2-7H2,1H3.
What are the key properties of (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone?
(3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 289.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 105129401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).