(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide

C24H17ClFN5O3 — CID 147316668

IUPAC(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nnc(-c2ccc(F)cc2)n1-c1ccccc1Cl)NCC(=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C24H17ClFN5O3/c25-18-3-1-2-4-19(18)31-21(29-30-24(31)15-5-7-17(26)8-6-15)9-10-22(33)28-14-20(32)16-11-12-27-23(34)13-16/h1-13H,14H2,(H,27,34)(H,28,33)/b10-9+
InChIKeyCYZRMUOJJAAXEK-MDZDMXLPSA-N
MW477.88 g/mol
LogP3.43
Rot. Bonds7

About (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide

(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide (PubChem CID 147316668) has the molecular formula C24H17ClFN5O3 and a molecular weight of 477.88 g/mol. Its IUPAC name is (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide
PubChem CID147316668
Molecular FormulaC24H17ClFN5O3
Molecular Weight477.88 g/mol
Exact Mass477.10
IUPAC Name(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nnc(-c2ccc(F)cc2)n1-c1ccccc1Cl)NCC(=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C24H17ClFN5O3/c25-18-3-1-2-4-19(18)31-21(29-30-24(31)15-5-7-17(26)8-6-15)9-10-22(33)28-14-20(32)16-11-12-27-23(34)13-16/h1-13H,14H2,(H,27,34)(H,28,33)/b10-9+
InChIKeyCYZRMUOJJAAXEK-MDZDMXLPSA-N
XLogP3.43
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide (CID 147316668) is (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide is O=C(/C=C/c1nnc(-c2ccc(F)cc2)n1-c1ccccc1Cl)NCC(=O)c1cc[nH]c(=O)c1.
What is the InChIKey of (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide?
The InChIKey is CYZRMUOJJAAXEK-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H17ClFN5O3/c25-18-3-1-2-4-19(18)31-21(29-30-24(31)15-5-7-17(26)8-6-15)9-10-22(33)28-14-20(32)16-11-12-27-23(34)13-16/h1-13H,14H2,(H,27,34)(H,28,33)/b10-9+.
What are the key properties of (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide?
(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide has a molecular weight of 477.88 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-[2-oxo-2-(2-oxo-1H-pyridin-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 147316668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).