(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide

C17H14FN5O — CID 887844

IUPAC(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESNc1nc(NC(=O)/C=C/c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C17H14FN5O/c18-13-9-6-12(7-10-13)8-11-15(24)20-17-21-16(19)23(22-17)14-4-2-1-3-5-14/h1-11H,(H3,19,20,21,22,24)/b11-8+
InChIKeyIKMJGJDDBOKWMY-DHZHZOJOSA-N
MW323.33 g/mol
LogP2.64
Rot. Bonds4

About (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 887844) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID887844
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESNc1nc(NC(=O)/C=C/c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C17H14FN5O/c18-13-9-6-12(7-10-13)8-11-15(24)20-17-21-16(19)23(22-17)14-4-2-1-3-5-14/h1-11H,(H3,19,20,21,22,24)/b11-8+
InChIKeyIKMJGJDDBOKWMY-DHZHZOJOSA-N
XLogP2.64
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 135634015
(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546871
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4680782
(E)-3-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752879
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
N-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 875066
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694
(E)-N-(6-bromo-2-pyridinyl)-3-(4-fluorophenyl)prop-2-enamide
CID 43520515
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
(E)-3-(4-fluorophenyl)-N-[(5S,7S)-7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 135956544

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 887844) is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide is Nc1nc(NC(=O)/C=C/c2ccc(F)cc2)nn1-c1ccccc1.
What is the InChIKey of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IKMJGJDDBOKWMY-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-13-9-6-12(7-10-13)8-11-15(24)20-17-21-16(19)23(22-17)14-4-2-1-3-5-14/h1-11H,(H3,19,20,21,22,24)/b11-8+.
What are the key properties of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 323.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 887844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).