(1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone

C16H17F3N4O — CID 154738968

IUPAC(1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCC(C)(C)n1cnc(C(=O)N2CCCc3c2cc(F)c(F)c3F)n1
InChIInChI=1S/C16H17F3N4O/c1-16(2,3)23-8-20-14(21-23)15(24)22-6-4-5-9-11(22)7-10(17)13(19)12(9)18/h7-8H,4-6H2,1-3H3
InChIKeyOAYWWABRCIROFP-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.04
Rot. Bonds1

About (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone

(1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 154738968) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID154738968
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCC(C)(C)n1cnc(C(=O)N2CCCc3c2cc(F)c(F)c3F)n1
InChIInChI=1S/C16H17F3N4O/c1-16(2,3)23-8-20-14(21-23)15(24)22-6-4-5-9-11(22)7-10(17)13(19)12(9)18/h7-8H,4-6H2,1-3H3
InChIKeyOAYWWABRCIROFP-UHFFFAOYSA-N
XLogP3.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 154738968) is (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone is CC(C)(C)n1cnc(C(=O)N2CCCc3c2cc(F)c(F)c3F)n1.
What is the InChIKey of (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is OAYWWABRCIROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-16(2,3)23-8-20-14(21-23)15(24)22-6-4-5-9-11(22)7-10(17)13(19)12(9)18/h7-8H,4-6H2,1-3H3.
What are the key properties of (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
(1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 338.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-1,2,4-triazol-3-yl)-(5,6,7-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 154738968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).