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

C23H17F3N4O — CID 11596977

IUPAC(E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
InChIInChI=1S/C23H17F3N4O/c1-14-6-8-16(9-7-14)10-11-20(31)21-15(2)30(29-28-21)19-12-13-27-22-17(19)4-3-5-18(22)23(24,25)26/h3-13H,1-2H3/b11-10+
InChIKeyKCFKWRMAZYVZGJ-ZHACJKMWSA-N
MW422.41 g/mol
LogP5.35
Rot. Bonds4

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

(E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (PubChem CID 11596977) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
PubChem CID11596977
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name(E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1
InChIInChI=1S/C23H17F3N4O/c1-14-6-8-16(9-7-14)10-11-20(31)21-15(2)30(29-28-21)19-12-13-27-22-17(19)4-3-5-18(22)23(24,25)26/h3-13H,1-2H3/b11-10+
InChIKeyKCFKWRMAZYVZGJ-ZHACJKMWSA-N
XLogP5.35
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
CID 44512934
4-[1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinolin-8-yl]benzamide
CID 137659586
(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11532324
(E)-3-(3-methyl-2-thienyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11575525
(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11590239
(E)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 11626621
5-methyl-N-[(E)-p-tolylmethyleneamino]-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11647820
7-{[4-(Cyclopropylcarbonyl)-1H-pyrazol-1-yl]methyl}-4-(4-fluorophenyl)quinoline-2-carboxamide
CID 71565738
US9670157, 126 1-(2-Methyl-quinolin-6-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide
CID 86290567
US9670157, 127 1-(2-Methyl-quinolin-6-ylmethyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide
CID 90280088
7-[[4-Fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 117642059
(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)(phenyl)methanone
CID 45484928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (CID 11596977) is (E)-3-(4-methylphenyl)-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-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The InChIKey is KCFKWRMAZYVZGJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-14-6-8-16(9-7-14)10-11-20(31)21-15(2)30(29-28-21)19-12-13-27-22-17(19)4-3-5-18(22)23(24,25)26/h3-13H,1-2H3/b11-10+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 422.41 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11596977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).