3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide

C19H16F3N5O — CID 149169675

IUPAC3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(C=C(C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C19H16F3N5O/c1-11-5-12(2)7-14(6-11)18-25-10-27(26-18)9-15(17(23)28)13-3-4-24-16(8-13)19(20,21)22/h3-10H,1-2H3,(H2,23,28)
InChIKeyWYUQJLPKJAHTAT-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.46
Rot. Bonds4

About 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide

3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (PubChem CID 149169675) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
PubChem CID149169675
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(C=C(C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C19H16F3N5O/c1-11-5-12(2)7-14(6-11)18-25-10-27(26-18)9-15(17(23)28)13-3-4-24-16(8-13)19(20,21)22/h3-10H,1-2H3,(H2,23,28)
InChIKeyWYUQJLPKJAHTAT-UHFFFAOYSA-N
XLogP3.46
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346756
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 123168605
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
CID 121367887
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 175436831
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
CID 161086222
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 160694648
(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 121367859
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide
CID 158162962
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enamide
CID 170270820
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
CID 170270803
3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 123797193

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The IUPAC name of 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (CID 149169675) is 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is Cc1cc(C)cc(-c2ncn(C=C(C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The InChIKey is WYUQJLPKJAHTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-11-5-12(2)7-14(6-11)18-25-10-27(26-18)9-15(17(23)28)13-3-4-24-16(8-13)19(20,21)22/h3-10H,1-2H3,(H2,23,28).
What are the key properties of 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide has a molecular weight of 387.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 149169675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).