5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide

C16H13FN4O2 — CID 169403048

IUPAC5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
SMILESCOc1ccc(-c2cccc(-c3n[nH]nc3C(N)=O)c2)cc1F
InChIInChI=1S/C16H13FN4O2/c1-23-13-6-5-10(8-12(13)17)9-3-2-4-11(7-9)14-15(16(18)22)20-21-19-14/h2-8H,1H3,(H2,18,22)(H,19,20,21)
InChIKeyTTWUMWOIMNSZJG-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.39
Rot. Bonds4

About 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide

5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169403048) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169403048
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
SMILESCOc1ccc(-c2cccc(-c3n[nH]nc3C(N)=O)c2)cc1F
InChIInChI=1S/C16H13FN4O2/c1-23-13-6-5-10(8-12(13)17)9-3-2-4-11(7-9)14-15(16(18)22)20-21-19-14/h2-8H,1H3,(H2,18,22)(H,19,20,21)
InChIKeyTTWUMWOIMNSZJG-UHFFFAOYSA-N
XLogP2.39
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide (CID 169403048) is 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide is COc1ccc(-c2cccc(-c3n[nH]nc3C(N)=O)c2)cc1F.
What is the InChIKey of 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is TTWUMWOIMNSZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-23-13-6-5-10(8-12(13)17)9-3-2-4-11(7-9)14-15(16(18)22)20-21-19-14/h2-8H,1H3,(H2,18,22)(H,19,20,21).
What are the key properties of 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide?
5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 312.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).