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

C19H13F6N5O — CID 130346769

IUPAC(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6N5O/c1-10-4-12(6-13(5-10)18(20,21)22)17-28-9-30(29-17)8-14(16(26)31)11-2-3-27-15(7-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/b14-8+
InChIKeySWYAZSHOBRGBNP-RIYZIHGNSA-N
MW441.34 g/mol
LogP4.17
Rot. Bonds4

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

(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (PubChem CID 130346769) has the molecular formula C19H13F6N5O and a molecular weight of 441.34 g/mol. Its IUPAC name is (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
PubChem CID130346769
Molecular FormulaC19H13F6N5O
Molecular Weight441.34 g/mol
Exact Mass441.10
IUPAC Name(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6N5O/c1-10-4-12(6-13(5-10)18(20,21)22)17-28-9-30(29-17)8-14(16(26)31)11-2-3-27-15(7-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/b14-8+
InChIKeySWYAZSHOBRGBNP-RIYZIHGNSA-N
XLogP4.17
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 149169675
(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)-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
3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
CID 148990164
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 163322276
3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydrodiazepin-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 123797193
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enamide
CID 86580949
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-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide
CID 86581096
propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367867
(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 174074268

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (CID 130346769) is (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is Cc1cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The InChIKey is SWYAZSHOBRGBNP-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H13F6N5O/c1-10-4-12(6-13(5-10)18(20,21)22)17-28-9-30(29-17)8-14(16(26)31)11-2-3-27-15(7-11)19(23,24)25/h2-9H,1H3,(H2,26,31)/b14-8+.
What are the key properties of (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide has a molecular weight of 441.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130346769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).