5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide

C10H8BrFN4O2 — CID 169402418

IUPAC5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
SMILESCOc1ccc(F)c(-c2n[nH]nc2C(N)=O)c1Br
InChIInChI=1S/C10H8BrFN4O2/c1-18-5-3-2-4(12)6(7(5)11)8-9(10(13)17)15-16-14-8/h2-3H,1H3,(H2,13,17)(H,14,15,16)
InChIKeyZPJHXCVIEDUXJH-UHFFFAOYSA-N
MW315.10 g/mol
LogP1.48
Rot. Bonds3

About 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide

5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 169402418) has the molecular formula C10H8BrFN4O2 and a molecular weight of 315.10 g/mol. Its IUPAC name is 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
PubChem CID169402418
Molecular FormulaC10H8BrFN4O2
Molecular Weight315.10 g/mol
Exact Mass313.98
IUPAC Name5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
SMILESCOc1ccc(F)c(-c2n[nH]nc2C(N)=O)c1Br
InChIInChI=1S/C10H8BrFN4O2/c1-18-5-3-2-4(12)6(7(5)11)8-9(10(13)17)15-16-14-8/h2-3H,1H3,(H2,13,17)(H,14,15,16)
InChIKeyZPJHXCVIEDUXJH-UHFFFAOYSA-N
XLogP1.48
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide (CID 169402418) is 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide is COc1ccc(F)c(-c2n[nH]nc2C(N)=O)c1Br.
What is the InChIKey of 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is ZPJHXCVIEDUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O2/c1-18-5-3-2-4(12)6(7(5)11)8-9(10(13)17)15-16-14-8/h2-3H,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide?
5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 315.10 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).