2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid

C5H6N4O3 — CID 122155261

IUPAC2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid
SMILESNC(=O)c1ncn(CC(=O)O)n1
InChIInChI=1S/C5H6N4O3/c6-4(12)5-7-2-9(8-5)1-3(10)11/h2H,1H2,(H2,6,12)(H,10,11)
InChIKeyCMLHYHSPLZQNML-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.54
Rot. Bonds3

About 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid

2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid (PubChem CID 122155261) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid
PubChem CID122155261
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid
SMILESNC(=O)c1ncn(CC(=O)O)n1
InChIInChI=1S/C5H6N4O3/c6-4(12)5-7-2-9(8-5)1-3(10)11/h2H,1H2,(H2,6,12)(H,10,11)
InChIKeyCMLHYHSPLZQNML-UHFFFAOYSA-N
XLogP-1.54
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetamide
CID 47003260
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
1-Methyl-1H-1,2,4-triazole-5-carboxylic acid
CID 51063857
2-(3-Methyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 59069112
2-(5-methyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 82512074
1-ethyl-1H-1,2,4-triazole-5-carboxylic acid
CID 84648600
1-Hydrazinocarbonylmethyl-1h-[1,2,4] triazole-3-carboxylic acid
CID 134692212
2-(3-Cyano-1,2,4-triazol-1-yl)-2-fluoroacetic acid
CID 81297903
1-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
CID 83818519

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid (CID 122155261) is 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid is NC(=O)c1ncn(CC(=O)O)n1.
What is the InChIKey of 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is CMLHYHSPLZQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c6-4(12)5-7-2-9(8-5)1-3(10)11/h2H,1H2,(H2,6,12)(H,10,11).
What are the key properties of 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid?
2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 170.13 g/mol, XLogP of -1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 122155261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).