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

C21H29N3O2 — CID 164576258

IUPAC[1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C21H29N3O2/c1-3-4-5-6-7-8-9-10-11-21(25)26-17-19-16-24(23-22-19)20-14-12-18(2)13-15-20/h3,12-16H,1,4-11,17H2,2H3
InChIKeyTWJDYLJDPNGSRI-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.93
Rot. Bonds12

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

[1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate (PubChem CID 164576258) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate
PubChem CID164576258
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C21H29N3O2/c1-3-4-5-6-7-8-9-10-11-21(25)26-17-19-16-24(23-22-19)20-14-12-18(2)13-15-20/h3,12-16H,1,4-11,17H2,2H3
InChIKeyTWJDYLJDPNGSRI-UHFFFAOYSA-N
XLogP4.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
The IUPAC name of [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate (CID 164576258) is [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate.
What is the SMILES notation for [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
The canonical SMILES for [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C)cc2)nn1.
What is the InChIKey of [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
The InChIKey is TWJDYLJDPNGSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-4-5-6-7-8-9-10-11-21(25)26-17-19-16-24(23-22-19)20-14-12-18(2)13-15-20/h3,12-16H,1,4-11,17H2,2H3.
What are the key properties of [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
[1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate has a molecular weight of 355.48 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)triazol-4-yl]methyl undec-10-enoate is sourced from PubChem (CID 164576258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).