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

C7H11N5O3 — CID 62792309

IUPAC4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid
SMILESNc1n[nH]c(C(=O)NCCCC(=O)O)n1
InChIInChI=1S/C7H11N5O3/c8-7-10-5(11-12-7)6(15)9-3-1-2-4(13)14/h1-3H2,(H,9,15)(H,13,14)(H3,8,10,11,12)
InChIKeyGMHFSFCNUXOBGG-UHFFFAOYSA-N
MW213.20 g/mol
LogP-1.02
Rot. Bonds5

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

4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid (PubChem CID 62792309) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid
PubChem CID62792309
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid
SMILESNc1n[nH]c(C(=O)NCCCC(=O)O)n1
InChIInChI=1S/C7H11N5O3/c8-7-10-5(11-12-7)6(15)9-3-1-2-4(13)14/h1-3H2,(H,9,15)(H,13,14)(H3,8,10,11,12)
InChIKeyGMHFSFCNUXOBGG-UHFFFAOYSA-N
XLogP-1.02
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid (CID 62792309) is 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid is Nc1n[nH]c(C(=O)NCCCC(=O)O)n1.
What is the InChIKey of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
The InChIKey is GMHFSFCNUXOBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c8-7-10-5(11-12-7)6(15)9-3-1-2-4(13)14/h1-3H2,(H,9,15)(H,13,14)(H3,8,10,11,12).
What are the key properties of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid?
4-[(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, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62792309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).