1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one

C18H16FN5O — CID 163484530

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
SMILESC=CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O/c1-2-4-16(25)24-18(21-11-13-6-8-15(19)9-7-13)22-17(23-24)14-5-3-10-20-12-14/h2-3,5-10,12H,1,4,11H2,(H,21,22,23)
InChIKeyCHLFZYPXXICYNN-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.31
Rot. Bonds6

About 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one

1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one (PubChem CID 163484530) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
PubChem CID163484530
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
SMILESC=CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O/c1-2-4-16(25)24-18(21-11-13-6-8-15(19)9-7-13)22-17(23-24)14-5-3-10-20-12-14/h2-3,5-10,12H,1,4,11H2,(H,21,22,23)
InChIKeyCHLFZYPXXICYNN-UHFFFAOYSA-N
XLogP3.31
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one 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

[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
CID 144712616
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3504038
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533
2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone
CID 53492673
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 7337546
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 3652908
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 6501108
(4-fluorophenyl)-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4617702

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one (CID 163484530) is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one is C=CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one?
The InChIKey is CHLFZYPXXICYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-2-4-16(25)24-18(21-11-13-6-8-15(19)9-7-13)22-17(23-24)14-5-3-10-20-12-14/h2-3,5-10,12H,1,4,11H2,(H,21,22,23).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one?
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one has a molecular weight of 337.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one is sourced from PubChem (CID 163484530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).