6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid

C9H14N4O3 — CID 60978215

IUPAC6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c14-8(3-1-2-4-9(15)16)10-5-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyATSXHUZEZXNKDR-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.07
Rot. Bonds7

About 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid

6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid (PubChem CID 60978215) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
PubChem CID60978215
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c14-8(3-1-2-4-9(15)16)10-5-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyATSXHUZEZXNKDR-UHFFFAOYSA-N
XLogP0.07
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 63678962
4-cyclohexyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54884851
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
3-cyclohexyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54883297
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 60977964
6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
CID 61286078
3-pyrazol-1-yl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982939
3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
CID 112739316
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
3-(furan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982425
3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54884764

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid (CID 60978215) is 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid is O=C(O)CCCCC(=O)NCc1ncn[nH]1.
What is the InChIKey of 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid?
The InChIKey is ATSXHUZEZXNKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c14-8(3-1-2-4-9(15)16)10-5-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,15,16)(H,11,12,13).
What are the key properties of 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid?
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid is sourced from PubChem (CID 60978215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).