12-(1H-1,2,4-triazol-5-yl)dodecanoic acid

C14H25N3O2 — CID 54405803

IUPAC12-(1H-1,2,4-triazol-5-yl)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C14H25N3O2/c18-14(19)11-9-7-5-3-1-2-4-6-8-10-13-15-12-16-17-13/h12H,1-11H2,(H,18,19)(H,15,16,17)
InChIKeyVQOVNCHDWMUVRG-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.33
Rot. Bonds12

About 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid

12-(1H-1,2,4-triazol-5-yl)dodecanoic acid (PubChem CID 54405803) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(1H-1,2,4-triazol-5-yl)dodecanoic acid
PubChem CID54405803
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name12-(1H-1,2,4-triazol-5-yl)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C14H25N3O2/c18-14(19)11-9-7-5-3-1-2-4-6-8-10-13-15-12-16-17-13/h12H,1-11H2,(H,18,19)(H,15,16,17)
InChIKeyVQOVNCHDWMUVRG-UHFFFAOYSA-N
XLogP3.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.33
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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Related Compounds

sodium 4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylate
CID 137942716
4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
CID 84023912
4-(1H-1,2,4-triazol-3-yl)butanoic acid
CID 61360424
5-(4H-1,2,4-triazol-3-yl)pentanoic acid
CID 61360827
1-[12-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid
CID 66803812
ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate
CID 70345028
methyl 5-(4H-1,2,4-triazol-3-yl)pentanoate
CID 86726537
propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate
CID 126607457
2-(1H-1,2,4-triazol-5-yl)hexanoic acid
CID 142767992
10-(1H-1,2,4-triazol-5-yl)decanoic acid
CID 151520296
5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61346344
5-(5-methyl-1H-1,2,4-triazol-3-yl)pentanoic acid
CID 61346746

Frequently Asked Questions

What is the IUPAC name of 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid?
The IUPAC name of 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid (CID 54405803) is 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid.
What is the SMILES notation for 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid?
The canonical SMILES for 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid is O=C(O)CCCCCCCCCCCc1ncn[nH]1.
What is the InChIKey of 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid?
The InChIKey is VQOVNCHDWMUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c18-14(19)11-9-7-5-3-1-2-4-6-8-10-13-15-12-16-17-13/h12H,1-11H2,(H,18,19)(H,15,16,17).
What are the key properties of 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid?
12-(1H-1,2,4-triazol-5-yl)dodecanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1H-1,2,4-triazol-5-yl)dodecanoic acid is sourced from PubChem (CID 54405803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).