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

C9H7BrN4O — CID 59852662

IUPAC3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C9H7BrN4O/c10-6-3-1-2-5(4-6)8-12-9(7(11)15)14-13-8/h1-4H,(H2,11,15)(H,12,13,14)
InChIKeyJOQIJHISEXDXJB-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.33
Rot. Bonds2

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

3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 59852662) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID59852662
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNC(=O)c1nc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C9H7BrN4O/c10-6-3-1-2-5(4-6)8-12-9(7(11)15)14-13-8/h1-4H,(H2,11,15)(H,12,13,14)
InChIKeyJOQIJHISEXDXJB-UHFFFAOYSA-N
XLogP1.33
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 59852662) is 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JOQIJHISEXDXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-6-3-1-2-5(4-6)8-12-9(7(11)15)14-13-8/h1-4H,(H2,11,15)(H,12,13,14).
What are the key properties of 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide?
3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 267.09 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 59852662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).