[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol

C19H29N3O — CID 98824391

IUPAC[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1CCc1ccc(C)cc1
InChIInChI=1S/C19H29N3O/c1-3-4-5-6-7-14-22-19(18(15-23)20-21-22)13-12-17-10-8-16(2)9-11-17/h8-11,23H,3-7,12-15H2,1-2H3
InChIKeyVHLSBIWUWTVFEF-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.83
Rot. Bonds10

About [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol

[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol (PubChem CID 98824391) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
PubChem CID98824391
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
SMILESCCCCCCCn1nnc(CO)c1CCc1ccc(C)cc1
InChIInChI=1S/C19H29N3O/c1-3-4-5-6-7-14-22-19(18(15-23)20-21-22)13-12-17-10-8-16(2)9-11-17/h8-11,23H,3-7,12-15H2,1-2H3
InChIKeyVHLSBIWUWTVFEF-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210815
[5-[(4-fluorophenyl)methyl]-1-pentyltriazol-4-yl]methanol
CID 82205720
3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 82211464
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
[5-[2-(3,4-dimethoxyphenyl)ethyl]-1-propyltriazol-4-yl]methanol
CID 82205067
(5-benzyl-1-butyltriazol-4-yl)methanol
CID 82205364
[1-ethyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanamine
CID 82207508
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine
CID 69448633
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048

Frequently Asked Questions

What is the IUPAC name of [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol?
The IUPAC name of [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol (CID 98824391) is [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol?
The canonical SMILES for [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol is CCCCCCCn1nnc(CO)c1CCc1ccc(C)cc1.
What is the InChIKey of [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol?
The InChIKey is VHLSBIWUWTVFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-3-4-5-6-7-14-22-19(18(15-23)20-21-22)13-12-17-10-8-16(2)9-11-17/h8-11,23H,3-7,12-15H2,1-2H3.
What are the key properties of [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol?
[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol has a molecular weight of 315.46 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol is sourced from PubChem (CID 98824391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).