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

C8H12N4O3 — CID 63663973

IUPAC6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c13-6(3-1-2-4-7(14)15)11-8-9-5-10-12-8/h5H,1-4H2,(H,14,15)(H2,9,10,11,12,13)
InChIKeyMECOPOXHDYVSQD-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.39
Rot. Bonds6

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

6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid (PubChem CID 63663973) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid
PubChem CID63663973
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c13-6(3-1-2-4-7(14)15)11-8-9-5-10-12-8/h5H,1-4H2,(H,14,15)(H2,9,10,11,12,13)
InChIKeyMECOPOXHDYVSQD-UHFFFAOYSA-N
XLogP0.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid (CID 63663973) is 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid is O=C(O)CCCCC(=O)Nc1ncn[nH]1.
What is the InChIKey of 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid?
The InChIKey is MECOPOXHDYVSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-6(3-1-2-4-7(14)15)11-8-9-5-10-12-8/h5H,1-4H2,(H,14,15)(H2,9,10,11,12,13).
What are the key properties of 6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid?
6-oxo-6-(1H-1,2,4-triazol-5-ylamino)hexanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.39, 6 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-ylamino)hexanoic acid is sourced from PubChem (CID 63663973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).