[1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate

C22H31N3O2 — CID 164576281

IUPAC[1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(CC)cc2)nn1
InChIInChI=1S/C22H31N3O2/c1-3-5-6-7-8-9-10-11-12-22(26)27-18-20-17-25(24-23-20)21-15-13-19(4-2)14-16-21/h3,13-17H,1,4-12,18H2,2H3
InChIKeyCWOJCWJFNAYQAL-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.18
Rot. Bonds13

About [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate

[1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate (PubChem CID 164576281) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate
PubChem CID164576281
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name[1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(CC)cc2)nn1
InChIInChI=1S/C22H31N3O2/c1-3-5-6-7-8-9-10-11-12-22(26)27-18-20-17-25(24-23-20)21-15-13-19(4-2)14-16-21/h3,13-17H,1,4-12,18H2,2H3
InChIKeyCWOJCWJFNAYQAL-UHFFFAOYSA-N
XLogP5.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-phenyl-1H-1,2,3-triazol-4-yl)methyl 4-methylbenzenecarboxylate
CID 1478608
(1-phenyl-1H-1,2,3-triazol-4-yl)methyl pivalate
CID 1478618
[1-(3,4-dimethylphenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72206005
[1-(4-Chlorophenyl)triazol-4-yl]methyl decanoate
CID 145959674
(1-Benzyltriazol-4-yl)methyl benzoate
CID 16745949
(1-phenyl-1H-1,2,3-triazol-4-yl)methyl 3-methylbutanoate
CID 1478622
9-[1-(4-Methylphenyl)triazol-4-yl]nonanoic acid
CID 24816473
(1-Phenyltriazol-4-yl)methyl acetate
CID 101264264
[1-(4-Chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511948
[1-(2-Chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511995
3-[4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazol-1-yl]benzoic acid
CID 53320949
3-[4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazol-1-yl]benzoic acid
CID 53324915

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate?
The IUPAC name of [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate (CID 164576281) is [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate.
What is the SMILES notation for [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate?
The canonical SMILES for [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OCc1cn(-c2ccc(CC)cc2)nn1.
What is the InChIKey of [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate?
The InChIKey is CWOJCWJFNAYQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-5-6-7-8-9-10-11-12-22(26)27-18-20-17-25(24-23-20)21-15-13-19(4-2)14-16-21/h3,13-17H,1,4-12,18H2,2H3.
What are the key properties of [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate?
[1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate has a molecular weight of 369.51 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)triazol-4-yl]methyl undec-10-enoate is sourced from PubChem (CID 164576281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).