10-(1H-1,2,4-triazol-5-yl)decanoic acid

C12H21N3O2 — CID 151520296

IUPAC10-(1H-1,2,4-triazol-5-yl)decanoic acid
SMILESO=C(O)CCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C12H21N3O2/c16-12(17)9-7-5-3-1-2-4-6-8-11-13-10-14-15-11/h10H,1-9H2,(H,16,17)(H,13,14,15)
InChIKeyPUIPYRZODSOWMJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.55
Rot. Bonds10

About 10-(1H-1,2,4-triazol-5-yl)decanoic acid

10-(1H-1,2,4-triazol-5-yl)decanoic acid (PubChem CID 151520296) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 10-(1H-1,2,4-triazol-5-yl)decanoic acid.

Molecular Properties

Compound Name10-(1H-1,2,4-triazol-5-yl)decanoic acid
PubChem CID151520296
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name10-(1H-1,2,4-triazol-5-yl)decanoic acid
SMILESO=C(O)CCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C12H21N3O2/c16-12(17)9-7-5-3-1-2-4-6-8-11-13-10-14-15-11/h10H,1-9H2,(H,16,17)(H,13,14,15)
InChIKeyPUIPYRZODSOWMJ-UHFFFAOYSA-N
XLogP2.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.55
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 10-(1H-1,2,4-triazol-5-yl)decanoic acid?
The IUPAC name of 10-(1H-1,2,4-triazol-5-yl)decanoic acid (CID 151520296) is 10-(1H-1,2,4-triazol-5-yl)decanoic acid.
What is the SMILES notation for 10-(1H-1,2,4-triazol-5-yl)decanoic acid?
The canonical SMILES for 10-(1H-1,2,4-triazol-5-yl)decanoic acid is O=C(O)CCCCCCCCCc1ncn[nH]1.
What is the InChIKey of 10-(1H-1,2,4-triazol-5-yl)decanoic acid?
The InChIKey is PUIPYRZODSOWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c16-12(17)9-7-5-3-1-2-4-6-8-11-13-10-14-15-11/h10H,1-9H2,(H,16,17)(H,13,14,15).
What are the key properties of 10-(1H-1,2,4-triazol-5-yl)decanoic acid?
10-(1H-1,2,4-triazol-5-yl)decanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-1,2,4-triazol-5-yl)decanoic acid is sourced from PubChem (CID 151520296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).