octyl 1-benzyltriazole-4-carboxylate

C18H25N3O2 — CID 132517584

IUPACoctyl 1-benzyltriazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-10-13-23-18(22)17-15-21(20-19-17)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3
InChIKeyOLEDWMRKOSCERU-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.84
Rot. Bonds10

About octyl 1-benzyltriazole-4-carboxylate

octyl 1-benzyltriazole-4-carboxylate (PubChem CID 132517584) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is octyl 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-benzyltriazole-4-carboxylate
PubChem CID132517584
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nameoctyl 1-benzyltriazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-10-13-23-18(22)17-15-21(20-19-17)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3
InChIKeyOLEDWMRKOSCERU-UHFFFAOYSA-N
XLogP3.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 1-benzyltriazole-4-carboxylate?
The IUPAC name of octyl 1-benzyltriazole-4-carboxylate (CID 132517584) is octyl 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for octyl 1-benzyltriazole-4-carboxylate?
The canonical SMILES for octyl 1-benzyltriazole-4-carboxylate is CCCCCCCCOC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of octyl 1-benzyltriazole-4-carboxylate?
The InChIKey is OLEDWMRKOSCERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-4-5-6-10-13-23-18(22)17-15-21(20-19-17)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3.
What are the key properties of octyl 1-benzyltriazole-4-carboxylate?
octyl 1-benzyltriazole-4-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 132517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).