methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate

C24H43N3O2 — CID 12849323

IUPACmethyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCn1nnc2c1CCC(C(=O)OC)C2
InChIInChI=1S/C24H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-21(24(28)29-2)20-22(23)25-26-27/h21H,3-20H2,1-2H3
InChIKeyKHHHIGOKINMWJS-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.04
Rot. Bonds16

About methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate

methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate (PubChem CID 12849323) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
PubChem CID12849323
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Namemethyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCn1nnc2c1CCC(C(=O)OC)C2
InChIInChI=1S/C24H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-21(24(28)29-2)20-22(23)25-26-27/h21H,3-20H2,1-2H3
InChIKeyKHHHIGOKINMWJS-UHFFFAOYSA-N
XLogP6.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.04
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 methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
The IUPAC name of methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate (CID 12849323) is methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate.
What is the SMILES notation for methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
The canonical SMILES for methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate is CCCCCCCCCCCCCCCCn1nnc2c1CCC(C(=O)OC)C2.
What is the InChIKey of methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
The InChIKey is KHHHIGOKINMWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-18-17-21(24(28)29-2)20-22(23)25-26-27/h21H,3-20H2,1-2H3.
What are the key properties of methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate has a molecular weight of 405.63 g/mol, XLogP of 6.04, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hexadecyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate is sourced from PubChem (CID 12849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).