(E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide

C18H15FN4O — CID 671366

IUPAC(E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
SMILESCn1cnnc1-c1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C18H15FN4O/c1-23-12-20-22-18(23)14-3-2-4-16(11-14)21-17(24)10-7-13-5-8-15(19)9-6-13/h2-12H,1H3,(H,21,24)/b10-7+
InChIKeyPOEOUTSDVHVEDA-JXMROGBWSA-N
MW322.34 g/mol
LogP3.27
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide (PubChem CID 671366) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
PubChem CID671366
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
SMILESCn1cnnc1-c1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C18H15FN4O/c1-23-12-20-22-18(23)14-3-2-4-16(11-14)21-17(24)10-7-13-5-8-15(19)9-6-13/h2-12H,1H3,(H,21,24)/b10-7+
InChIKeyPOEOUTSDVHVEDA-JXMROGBWSA-N
XLogP3.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide (CID 671366) is (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide is Cn1cnnc1-c1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is POEOUTSDVHVEDA-JXMROGBWSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-23-12-20-22-18(23)14-3-2-4-16(11-14)21-17(24)10-7-13-5-8-15(19)9-6-13/h2-12H,1H3,(H,21,24)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 322.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 671366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).