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

C12H15F3N4O — CID 114490504

IUPAC(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C12H15F3N4O/c1-7(2)9-16-10(18-17-9)11(20)19-5-3-8(4-6-19)12(13,14)15/h3,7H,4-6H2,1-2H3,(H,16,17,18)
InChIKeyXLUCWJMWINLIOG-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.26
Rot. Bonds2

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

(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114490504) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114490504
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C12H15F3N4O/c1-7(2)9-16-10(18-17-9)11(20)19-5-3-8(4-6-19)12(13,14)15/h3,7H,4-6H2,1-2H3,(H,16,17,18)
InChIKeyXLUCWJMWINLIOG-UHFFFAOYSA-N
XLogP2.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.26
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-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114490504) is (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC(C)c1nc(C(=O)N2CC=C(C(F)(F)F)CC2)n[nH]1.
What is the InChIKey of (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is XLUCWJMWINLIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-7(2)9-16-10(18-17-9)11(20)19-5-3-8(4-6-19)12(13,14)15/h3,7H,4-6H2,1-2H3,(H,16,17,18).
What are the key properties of (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 288.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114490504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).