5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole

C16H27N3 — CID 68672242

IUPAC5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole
SMILESCCCCCC12CCC(c3n[nH]c(C)n3)(CC1)CC2
InChIInChI=1S/C16H27N3/c1-3-4-5-6-15-7-10-16(11-8-15,12-9-15)14-17-13(2)18-19-14/h3-12H2,1-2H3,(H,17,18,19)
InChIKeyVQBBKKIWHKAILC-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.29
Rot. Bonds5

About 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole

5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole (PubChem CID 68672242) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole
PubChem CID68672242
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole
SMILESCCCCCC12CCC(c3n[nH]c(C)n3)(CC1)CC2
InChIInChI=1S/C16H27N3/c1-3-4-5-6-15-7-10-16(11-8-15,12-9-15)14-17-13(2)18-19-14/h3-12H2,1-2H3,(H,17,18,19)
InChIKeyVQBBKKIWHKAILC-UHFFFAOYSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole (CID 68672242) is 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole is CCCCCC12CCC(c3n[nH]c(C)n3)(CC1)CC2.
What is the InChIKey of 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole?
The InChIKey is VQBBKKIWHKAILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-4-5-6-15-7-10-16(11-8-15,12-9-15)14-17-13(2)18-19-14/h3-12H2,1-2H3,(H,17,18,19).
What are the key properties of 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole?
5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole has a molecular weight of 261.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 68672242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).