3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide

C9H6BrFN4O — CID 59852663

IUPAC3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c(Br)c2)n[nH]1
InChIInChI=1S/C9H6BrFN4O/c10-5-3-4(1-2-6(5)11)8-13-9(7(12)16)15-14-8/h1-3H,(H2,12,16)(H,13,14,15)
InChIKeyYIFZEMZPZJAHEP-UHFFFAOYSA-N
MW285.08 g/mol
LogP1.47
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide

3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 59852663) has the molecular formula C9H6BrFN4O and a molecular weight of 285.08 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID59852663
Molecular FormulaC9H6BrFN4O
Molecular Weight285.08 g/mol
Exact Mass283.97
IUPAC Name3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c(Br)c2)n[nH]1
InChIInChI=1S/C9H6BrFN4O/c10-5-3-4(1-2-6(5)11)8-13-9(7(12)16)15-14-8/h1-3H,(H2,12,16)(H,13,14,15)
InChIKeyYIFZEMZPZJAHEP-UHFFFAOYSA-N
XLogP1.47
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 59852663) is 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2ccc(F)c(Br)c2)n[nH]1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YIFZEMZPZJAHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN4O/c10-5-3-4(1-2-6(5)11)8-13-9(7(12)16)15-14-8/h1-3H,(H2,12,16)(H,13,14,15).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 285.08 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 59852663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).