(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide

C18H16FN5O — CID 121367887

IUPAC(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1
InChIInChI=1S/C18H16FN5O/c1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15/h3-10H,1-2H3,(H2,20,25)/b14-9+
InChIKeyATPSPFSQEUHRNI-NTEUORMPSA-N
MW337.36 g/mol
LogP2.58
Rot. Bonds4

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide (PubChem CID 121367887) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
PubChem CID121367887
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
SMILESCc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1
InChIInChI=1S/C18H16FN5O/c1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15/h3-10H,1-2H3,(H2,20,25)/b14-9+
InChIKeyATPSPFSQEUHRNI-NTEUORMPSA-N
XLogP2.58
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide (CID 121367887) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide is Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1.
What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?
The InChIKey is ATPSPFSQEUHRNI-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15/h3-10H,1-2H3,(H2,20,25)/b14-9+.
What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide?
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide has a molecular weight of 337.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 121367887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).