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

C9H6BrFN4O2 — CID 169404863

IUPAC5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(F)c(Br)c1O
InChIInChI=1S/C9H6BrFN4O2/c10-5-4(11)2-1-3(8(5)16)6-7(9(12)17)14-15-13-6/h1-2,16H,(H2,12,17)(H,13,14,15)
InChIKeyZCEVFGQSJLADJZ-UHFFFAOYSA-N
MW301.08 g/mol
LogP1.18
Rot. Bonds2

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

5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 169404863) has the molecular formula C9H6BrFN4O2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
PubChem CID169404863
Molecular FormulaC9H6BrFN4O2
Molecular Weight301.08 g/mol
Exact Mass299.97
IUPAC Name5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(F)c(Br)c1O
InChIInChI=1S/C9H6BrFN4O2/c10-5-4(11)2-1-3(8(5)16)6-7(9(12)17)14-15-13-6/h1-2,16H,(H2,12,17)(H,13,14,15)
InChIKeyZCEVFGQSJLADJZ-UHFFFAOYSA-N
XLogP1.18
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromo-4-fluoro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404864
5-(2,4,5-trifluorophenyl)-2H-triazole-4-carboxamide
CID 169402152
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402175
5-(4-bromo-2-fluoro-5-iodophenyl)-2H-triazole-4-carboxamide
CID 169404931
5-(2-bromo-6-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402418
5-[2-bromo-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169404858
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402286
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402914
5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169402280
5-(2-hydroxy-3-propan-2-ylphenyl)-2H-triazole-4-carboxamide
CID 169404898
5-(5-fluoro-2-hydroxy-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404852
5-(4-chloro-2-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169403614

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide (CID 169404863) is 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc(F)c(Br)c1O.
What is the InChIKey of 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is ZCEVFGQSJLADJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN4O2/c10-5-4(11)2-1-3(8(5)16)6-7(9(12)17)14-15-13-6/h1-2,16H,(H2,12,17)(H,13,14,15).
What are the key properties of 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide?
5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 301.08 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).