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

C8H13N5O3 — CID 62792835

IUPAC2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-2-3-4(7(15)16)10-6(14)5-11-8(9)13-12-5/h4H,2-3H2,1H3,(H,10,14)(H,15,16)(H3,9,11,12,13)
InChIKeyQEKRHDZOLCGQRK-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.63
Rot. Bonds5

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

2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid (PubChem CID 62792835) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid
PubChem CID62792835
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C8H13N5O3/c1-2-3-4(7(15)16)10-6(14)5-11-8(9)13-12-5/h4H,2-3H2,1H3,(H,10,14)(H,15,16)(H3,9,11,12,13)
InChIKeyQEKRHDZOLCGQRK-UHFFFAOYSA-N
XLogP-0.63
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.63
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]pentanoic acid?
The IUPAC name of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid (CID 62792835) is 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid is CCCC(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]pentanoic acid?
The InChIKey is QEKRHDZOLCGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-2-3-4(7(15)16)10-6(14)5-11-8(9)13-12-5/h4H,2-3H2,1H3,(H,10,14)(H,15,16)(H3,9,11,12,13).
What are the key properties of 2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid?
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.63, 5 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]pentanoic acid is sourced from PubChem (CID 62792835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).