5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide

C4H5BrN4O — CID 51049268

IUPAC5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c(Br)n1
InChIInChI=1S/C4H5BrN4O/c1-6-3(10)2-7-4(5)9-8-2/h1H3,(H,6,10)(H,7,8,9)
InChIKeyHGVOVDZGTQSTFV-UHFFFAOYSA-N
MW205.01 g/mol
LogP-0.07
Rot. Bonds1

About 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide

5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 51049268) has the molecular formula C4H5BrN4O and a molecular weight of 205.01 g/mol. Its IUPAC name is 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID51049268
Molecular FormulaC4H5BrN4O
Molecular Weight205.01 g/mol
Exact Mass203.96
IUPAC Name5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c(Br)n1
InChIInChI=1S/C4H5BrN4O/c1-6-3(10)2-7-4(5)9-8-2/h1H3,(H,6,10)(H,7,8,9)
InChIKeyHGVOVDZGTQSTFV-UHFFFAOYSA-N
XLogP-0.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide (CID 51049268) is 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide is CNC(=O)c1n[nH]c(Br)n1.
What is the InChIKey of 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HGVOVDZGTQSTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN4O/c1-6-3(10)2-7-4(5)9-8-2/h1H3,(H,6,10)(H,7,8,9).
What are the key properties of 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide?
5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 205.01 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 51049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).