5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid

C8H13N3O2 — CID 61346746

IUPAC5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid
SMILESCc1nc(CCCCC(=O)O)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-6-9-7(11-10-6)4-2-3-5-8(12)13/h2-5H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyZCAPXOXYQZJNRG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.91
Rot. Bonds5

About 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid

5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid (PubChem CID 61346746) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid
PubChem CID61346746
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid
SMILESCc1nc(CCCCC(=O)O)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-6-9-7(11-10-6)4-2-3-5-8(12)13/h2-5H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyZCAPXOXYQZJNRG-UHFFFAOYSA-N
XLogP0.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.91
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-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid?
The IUPAC name of 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid (CID 61346746) is 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid.
What is the SMILES notation for 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid?
The canonical SMILES for 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid is Cc1nc(CCCCC(=O)O)n[nH]1.
What is the InChIKey of 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid?
The InChIKey is ZCAPXOXYQZJNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6-9-7(11-10-6)4-2-3-5-8(12)13/h2-5H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid?
5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid is sourced from PubChem (CID 61346746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).