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

C12H13F3N4O — CID 114490506

IUPAC(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1n[nH]c(C2CC2)n1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)8-3-5-19(6-4-8)11(20)10-16-9(17-18-10)7-1-2-7/h3,7H,1-2,4-6H2,(H,16,17,18)
InChIKeyGNAZIQUBTMJMDC-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.02
Rot. Bonds2

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

(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114490506) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114490506
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1n[nH]c(C2CC2)n1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)8-3-5-19(6-4-8)11(20)10-16-9(17-18-10)7-1-2-7/h3,7H,1-2,4-6H2,(H,16,17,18)
InChIKeyGNAZIQUBTMJMDC-UHFFFAOYSA-N
XLogP2.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.02
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-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114490506) is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1n[nH]c(C2CC2)n1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is GNAZIQUBTMJMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)8-3-5-19(6-4-8)11(20)10-16-9(17-18-10)7-1-2-7/h3,7H,1-2,4-6H2,(H,16,17,18).
What are the key properties of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 286.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114490506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).