(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide

C24H18F3N5O — CID 134583057

IUPAC(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(-c4cccnc4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N5O/c1-15-9-19(11-20(10-15)24(25,26)27)23-30-14-32(31-23)13-21(22(28)33)17-6-4-16(5-7-17)18-3-2-8-29-12-18/h2-14H,1H3,(H2,28,33)/b21-13-
InChIKeyRHQJXILZWOKJRJ-BKUYFWCQSA-N
MW449.44 g/mol
LogP4.82
Rot. Bonds5

About (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide

(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide (PubChem CID 134583057) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
PubChem CID134583057
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(-c4cccnc4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N5O/c1-15-9-19(11-20(10-15)24(25,26)27)23-30-14-32(31-23)13-21(22(28)33)17-6-4-16(5-7-17)18-3-2-8-29-12-18/h2-14H,1H3,(H2,28,33)/b21-13-
InChIKeyRHQJXILZWOKJRJ-BKUYFWCQSA-N
XLogP4.82
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide (CID 134583057) is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide is Cc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(-c4cccnc4)cc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The InChIKey is RHQJXILZWOKJRJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-15-9-19(11-20(10-15)24(25,26)27)23-30-14-32(31-23)13-21(22(28)33)17-6-4-16(5-7-17)18-3-2-8-29-12-18/h2-14H,1H3,(H2,28,33)/b21-13-.
What are the key properties of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide has a molecular weight of 449.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide is sourced from PubChem (CID 134583057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).