2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid

C7H11N5O3 — CID 62792315

IUPAC2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C7H11N5O3/c1-2-3(6(14)15)9-5(13)4-10-7(8)12-11-4/h3H,2H2,1H3,(H,9,13)(H,14,15)(H3,8,10,11,12)
InChIKeyVZSFTZGIMQVKHH-UHFFFAOYSA-N
MW213.20 g/mol
LogP-1.02
Rot. Bonds4

About 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid

2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid (PubChem CID 62792315) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid
PubChem CID62792315
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C7H11N5O3/c1-2-3(6(14)15)9-5(13)4-10-7(8)12-11-4/h3H,2H2,1H3,(H,9,13)(H,14,15)(H3,8,10,11,12)
InChIKeyVZSFTZGIMQVKHH-UHFFFAOYSA-N
XLogP-1.02
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid (CID 62792315) is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid is CCC(NC(=O)c1nc(N)n[nH]1)C(=O)O.
What is the InChIKey of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
The InChIKey is VZSFTZGIMQVKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c1-2-3(6(14)15)9-5(13)4-10-7(8)12-11-4/h3H,2H2,1H3,(H,9,13)(H,14,15)(H3,8,10,11,12).
What are the key properties of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid has a molecular weight of 213.20 g/mol, XLogP of -1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62792315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).