3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

C18H15FN4O2 — CID 175248431

IUPAC3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESC=CCOc1c(-c2n[nH]c(C(N)=O)n2)ccc(F)c1-c1ccccc1
InChIInChI=1S/C18H15FN4O2/c1-2-10-25-15-12(17-21-18(16(20)24)23-22-17)8-9-13(19)14(15)11-6-4-3-5-7-11/h2-9H,1,10H2,(H2,20,24)(H,21,22,23)
InChIKeyJUCMZSZPMDBTBV-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.94
Rot. Bonds6

About 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 175248431) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID175248431
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESC=CCOc1c(-c2n[nH]c(C(N)=O)n2)ccc(F)c1-c1ccccc1
InChIInChI=1S/C18H15FN4O2/c1-2-10-25-15-12(17-21-18(16(20)24)23-22-17)8-9-13(19)14(15)11-6-4-3-5-7-11/h2-9H,1,10H2,(H2,20,24)(H,21,22,23)
InChIKeyJUCMZSZPMDBTBV-UHFFFAOYSA-N
XLogP2.94
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide (CID 175248431) is 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide is C=CCOc1c(-c2n[nH]c(C(N)=O)n2)ccc(F)c1-c1ccccc1.
What is the InChIKey of 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JUCMZSZPMDBTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-2-10-25-15-12(17-21-18(16(20)24)23-22-17)8-9-13(19)14(15)11-6-4-3-5-7-11/h2-9H,1,10H2,(H2,20,24)(H,21,22,23).
What are the key properties of 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide?
3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 338.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-phenyl-2-prop-2-enoxyphenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 175248431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).