5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid

C7H10N4O3 — CID 117214063

IUPAC5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C7H10N4O3/c1-3(2)8-6(12)4-5(7(13)14)10-11-9-4/h3H,1-2H3,(H,8,12)(H,13,14)(H,9,10,11)
InChIKeyJKZKIRNXHRXKMM-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.36
Rot. Bonds3

About 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid

5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid (PubChem CID 117214063) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid
PubChem CID117214063
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Name5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C7H10N4O3/c1-3(2)8-6(12)4-5(7(13)14)10-11-9-4/h3H,1-2H3,(H,8,12)(H,13,14)(H,9,10,11)
InChIKeyJKZKIRNXHRXKMM-UHFFFAOYSA-N
XLogP-0.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid (CID 117214063) is 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid is CC(C)NC(=O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid?
The InChIKey is JKZKIRNXHRXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-3(2)8-6(12)4-5(7(13)14)10-11-9-4/h3H,1-2H3,(H,8,12)(H,13,14)(H,9,10,11).
What are the key properties of 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid?
5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylcarbamoyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 117214063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).