5-(1H-1,2,4-triazol-5-yl)pentanoic acid

C7H11N3O2 — CID 61360827

IUPAC5-(1H-1,2,4-triazol-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1ncn[nH]1
InChIInChI=1S/C7H11N3O2/c11-7(12)4-2-1-3-6-8-5-9-10-6/h5H,1-4H2,(H,11,12)(H,8,9,10)
InChIKeySHHMZGODDGYBRU-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.60
Rot. Bonds5

About 5-(1H-1,2,4-triazol-5-yl)pentanoic acid

5-(1H-1,2,4-triazol-5-yl)pentanoic acid (PubChem CID 61360827) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-5-yl)pentanoic acid
PubChem CID61360827
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-(1H-1,2,4-triazol-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1ncn[nH]1
InChIInChI=1S/C7H11N3O2/c11-7(12)4-2-1-3-6-8-5-9-10-6/h5H,1-4H2,(H,11,12)(H,8,9,10)
InChIKeySHHMZGODDGYBRU-UHFFFAOYSA-N
XLogP0.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(1H-1,2,4-triazol-5-yl)pentanoic acid?
The IUPAC name of 5-(1H-1,2,4-triazol-5-yl)pentanoic acid (CID 61360827) is 5-(1H-1,2,4-triazol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(1H-1,2,4-triazol-5-yl)pentanoic acid?
The canonical SMILES for 5-(1H-1,2,4-triazol-5-yl)pentanoic acid is O=C(O)CCCCc1ncn[nH]1.
What is the InChIKey of 5-(1H-1,2,4-triazol-5-yl)pentanoic acid?
The InChIKey is SHHMZGODDGYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c11-7(12)4-2-1-3-6-8-5-9-10-6/h5H,1-4H2,(H,11,12)(H,8,9,10).
What are the key properties of 5-(1H-1,2,4-triazol-5-yl)pentanoic acid?
5-(1H-1,2,4-triazol-5-yl)pentanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-5-yl)pentanoic acid is sourced from PubChem (CID 61360827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).