2-(2H-triazol-4-yl)octadecanoic acid

C20H37N3O2 — CID 175944152

IUPAC2-(2H-triazol-4-yl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)c1cn[nH]n1
InChIInChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(24)25)19-17-21-23-22-19/h17-18H,2-16H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOKXCGWCYNJQEHR-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.84
Rot. Bonds17

About 2-(2H-triazol-4-yl)octadecanoic acid

2-(2H-triazol-4-yl)octadecanoic acid (PubChem CID 175944152) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)octadecanoic acid.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)octadecanoic acid
PubChem CID175944152
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name2-(2H-triazol-4-yl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)c1cn[nH]n1
InChIInChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(24)25)19-17-21-23-22-19/h17-18H,2-16H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyOKXCGWCYNJQEHR-UHFFFAOYSA-N
XLogP5.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.84
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

2-(2H-triazol-4-yl)butanamide
CID 90219358
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylnonanoic acid
CID 18521424
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)octadecanoic acid?
The IUPAC name of 2-(2H-triazol-4-yl)octadecanoic acid (CID 175944152) is 2-(2H-triazol-4-yl)octadecanoic acid.
What is the SMILES notation for 2-(2H-triazol-4-yl)octadecanoic acid?
The canonical SMILES for 2-(2H-triazol-4-yl)octadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)c1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)octadecanoic acid?
The InChIKey is OKXCGWCYNJQEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(24)25)19-17-21-23-22-19/h17-18H,2-16H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-(2H-triazol-4-yl)octadecanoic acid?
2-(2H-triazol-4-yl)octadecanoic acid has a molecular weight of 351.54 g/mol, XLogP of 5.84, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)octadecanoic acid is sourced from PubChem (CID 175944152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).