(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

C20H13F3N4O2 — CID 11567471

IUPAC(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccco2)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H13F3N4O2/c1-12-18(17(28)8-7-13-4-3-11-29-13)25-26-27(12)16-9-10-24-19-14(16)5-2-6-15(19)20(21,22)23/h2-11H,1H3/b8-7+
InChIKeyZPNCCNTVHVFGCG-BQYQJAHWSA-N
MW398.34 g/mol
LogP4.63
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (PubChem CID 11567471) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
PubChem CID11567471
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccco2)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H13F3N4O2/c1-12-18(17(28)8-7-13-4-3-11-29-13)25-26-27(12)16-9-10-24-19-14(16)5-2-6-15(19)20(21,22)23/h2-11H,1H3/b8-7+
InChIKeyZPNCCNTVHVFGCG-BQYQJAHWSA-N
XLogP4.63
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(1-benzofuran-5-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinoline
CID 137654245
N-[(E)-(4-methoxyphenyl)methyleneamino]-5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11503402
(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11590239
N-[(E)-2-furylmethyleneamino]-5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11546108
4-[5-(1-benzofuran-7-yl)-2H-triazol-4-yl]quinoline
CID 177658320
(E)-3-(4-hydroxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
CID 24205552
5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide
CID 45027942
4,4,4-trifluoro-1-(furan-2-yl)-1-N,3-N-di(quinolin-3-yl)butane-1,3-diimine
CID 126613677
5-[(4-Quinolin-3-yltriazol-1-yl)methyl]furan-2-carbaldehyde
CID 138965497
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-(5-quinolinyl)-1H-1,2,3-triazole-4-carboxamide
CID 16654287
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-(5-quinolinyl)-1H-1,2,3-triazole-4-carboxamide
CID 16654373
N-[(6-fluoroquinolin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine
CID 33195480

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (CID 11567471) is (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccco2)nnn1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The InChIKey is ZPNCCNTVHVFGCG-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-12-18(17(28)8-7-13-4-3-11-29-13)25-26-27(12)16-9-10-24-19-14(16)5-2-6-15(19)20(21,22)23/h2-11H,1H3/b8-7+.
What are the key properties of (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 398.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11567471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).