12-(1,2,4-triazol-1-yl)dodecanoic acid

C14H25N3O2 — CID 15230556

IUPAC12-(1,2,4-triazol-1-yl)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCn1cncn1
InChIInChI=1S/C14H25N3O2/c18-14(19)10-8-6-4-2-1-3-5-7-9-11-17-13-15-12-16-17/h12-13H,1-11H2,(H,18,19)
InChIKeySMJZELYFTLIXCI-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.26
Rot. Bonds12

About 12-(1,2,4-triazol-1-yl)dodecanoic acid

12-(1,2,4-triazol-1-yl)dodecanoic acid (PubChem CID 15230556) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 12-(1,2,4-triazol-1-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(1,2,4-triazol-1-yl)dodecanoic acid
PubChem CID15230556
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name12-(1,2,4-triazol-1-yl)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCn1cncn1
InChIInChI=1S/C14H25N3O2/c18-14(19)10-8-6-4-2-1-3-5-7-9-11-17-13-15-12-16-17/h12-13H,1-11H2,(H,18,19)
InChIKeySMJZELYFTLIXCI-UHFFFAOYSA-N
XLogP3.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 12-(1,2,4-triazol-1-yl)dodecanoic acid?
The IUPAC name of 12-(1,2,4-triazol-1-yl)dodecanoic acid (CID 15230556) is 12-(1,2,4-triazol-1-yl)dodecanoic acid.
What is the SMILES notation for 12-(1,2,4-triazol-1-yl)dodecanoic acid?
The canonical SMILES for 12-(1,2,4-triazol-1-yl)dodecanoic acid is O=C(O)CCCCCCCCCCCn1cncn1.
What is the InChIKey of 12-(1,2,4-triazol-1-yl)dodecanoic acid?
The InChIKey is SMJZELYFTLIXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c18-14(19)10-8-6-4-2-1-3-5-7-9-11-17-13-15-12-16-17/h12-13H,1-11H2,(H,18,19).
What are the key properties of 12-(1,2,4-triazol-1-yl)dodecanoic acid?
12-(1,2,4-triazol-1-yl)dodecanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,2,4-triazol-1-yl)dodecanoic acid is sourced from PubChem (CID 15230556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).