[1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate

C21H28ClN3O2 — CID 164576287

IUPAC[1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C)cc2Cl)nn1
InChIInChI=1S/C21H28ClN3O2/c1-3-4-5-6-7-8-9-10-11-21(26)27-16-18-15-25(24-23-18)20-13-12-17(2)14-19(20)22/h3,12-15H,1,4-11,16H2,2H3
InChIKeyZEFQMJNMHGWEQX-UHFFFAOYSA-N
MW389.93 g/mol
LogP5.58
Rot. Bonds12

About [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate

[1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate (PubChem CID 164576287) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate
PubChem CID164576287
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name[1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C)cc2Cl)nn1
InChIInChI=1S/C21H28ClN3O2/c1-3-4-5-6-7-8-9-10-11-21(26)27-16-18-15-25(24-23-18)20-13-12-17(2)14-19(20)22/h3,12-15H,1,4-11,16H2,2H3
InChIKeyZEFQMJNMHGWEQX-UHFFFAOYSA-N
XLogP5.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.58
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

5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
ethyl hept-6-enoate
CID 560341
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
3-[1-(4-bromo-2-chlorophenyl)triazol-4-yl]propan-1-ol
CID 113374469
methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate
CID 163323133
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
1-(2-chloro-5-methylphenyl)triazol-4-amine
CID 107627716

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
The IUPAC name of [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate (CID 164576287) is [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate.
What is the SMILES notation for [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
The canonical SMILES for [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C)cc2Cl)nn1.
What is the InChIKey of [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
The InChIKey is ZEFQMJNMHGWEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-3-4-5-6-7-8-9-10-11-21(26)27-16-18-15-25(24-23-18)20-13-12-17(2)14-19(20)22/h3,12-15H,1,4-11,16H2,2H3.
What are the key properties of [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate?
[1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate has a molecular weight of 389.93 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-methylphenyl)triazol-4-yl]methyl undec-10-enoate is sourced from PubChem (CID 164576287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).