(5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C11H13F3N4O — CID 114490503

IUPAC(5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C11H13F3N4O/c1-2-8-15-9(17-16-8)10(19)18-5-3-7(4-6-18)11(12,13)14/h3H,2,4-6H2,1H3,(H,15,16,17)
InChIKeyCVBXKKAZXDFQNU-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.70
Rot. Bonds2

About (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114490503) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114490503
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name(5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C11H13F3N4O/c1-2-8-15-9(17-16-8)10(19)18-5-3-7(4-6-18)11(12,13)14/h3H,2,4-6H2,1H3,(H,15,16,17)
InChIKeyCVBXKKAZXDFQNU-UHFFFAOYSA-N
XLogP1.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114490503) is (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CCc1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1.
What is the InChIKey of (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is CVBXKKAZXDFQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-2-8-15-9(17-16-8)10(19)18-5-3-7(4-6-18)11(12,13)14/h3H,2,4-6H2,1H3,(H,15,16,17).
What are the key properties of (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 274.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114490503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).