6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid

C9H15N5O3 — CID 55115002

IUPAC6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
SMILESNc1n[nH]c(C(=O)NCCCCCC(=O)O)n1
InChIInChI=1S/C9H15N5O3/c10-9-12-7(13-14-9)8(17)11-5-3-1-2-4-6(15)16/h1-5H2,(H,11,17)(H,15,16)(H3,10,12,13,14)
InChIKeyDHEHJNWEGIFNES-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.24
Rot. Bonds7

About 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid

6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid (PubChem CID 55115002) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
PubChem CID55115002
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
SMILESNc1n[nH]c(C(=O)NCCCCCC(=O)O)n1
InChIInChI=1S/C9H15N5O3/c10-9-12-7(13-14-9)8(17)11-5-3-1-2-4-6(15)16/h1-5H2,(H,11,17)(H,15,16)(H3,10,12,13,14)
InChIKeyDHEHJNWEGIFNES-UHFFFAOYSA-N
XLogP-0.24
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.24
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 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid (CID 55115002) is 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid is Nc1n[nH]c(C(=O)NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
The InChIKey is DHEHJNWEGIFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c10-9-12-7(13-14-9)8(17)11-5-3-1-2-4-6(15)16/h1-5H2,(H,11,17)(H,15,16)(H3,10,12,13,14).
What are the key properties of 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid?
6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 55115002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).