4-methyl-5-octyl-2H-triazole

C11H21N3 — CID 21337908

IUPAC4-methyl-5-octyl-2H-triazole
SMILESCCCCCCCCc1n[nH]nc1C
InChIInChI=1S/C11H21N3/c1-3-4-5-6-7-8-9-11-10(2)12-14-13-11/h3-9H2,1-2H3,(H,12,13,14)
InChIKeyNPIPPMYDDFWQLH-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.02
Rot. Bonds7

About 4-methyl-5-octyl-2H-triazole

4-methyl-5-octyl-2H-triazole (PubChem CID 21337908) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-methyl-5-octyl-2H-triazole.

Molecular Properties

Compound Name4-methyl-5-octyl-2H-triazole
PubChem CID21337908
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4-methyl-5-octyl-2H-triazole
SMILESCCCCCCCCc1n[nH]nc1C
InChIInChI=1S/C11H21N3/c1-3-4-5-6-7-8-9-11-10(2)12-14-13-11/h3-9H2,1-2H3,(H,12,13,14)
InChIKeyNPIPPMYDDFWQLH-UHFFFAOYSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.02
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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Related Compounds

4-methyl-5-propyl-2H-triazole
CID 23402789
4,5-dibutyl-2H-triazole
CID 54195681
4-butyl-5-propyl-2H-triazole
CID 69382239
4-butyl-5-ethyl-2H-triazole
CID 69383465
3,4,5-trioctyl-1H-pyrazole
CID 139676561
3,4,5-trihexyl-1H-pyrazole
CID 139676560
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521
2-propyl-4,5,6-tri(tetracosyl)pyrimidine
CID 91806969
4,5,6-tri(docosyl)-2-propylpyrimidine
CID 90898493
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
CID 91384633
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol
CID 54850793

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-octyl-2H-triazole?
The IUPAC name of 4-methyl-5-octyl-2H-triazole (CID 21337908) is 4-methyl-5-octyl-2H-triazole.
What is the SMILES notation for 4-methyl-5-octyl-2H-triazole?
The canonical SMILES for 4-methyl-5-octyl-2H-triazole is CCCCCCCCc1n[nH]nc1C.
What is the InChIKey of 4-methyl-5-octyl-2H-triazole?
The InChIKey is NPIPPMYDDFWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-3-4-5-6-7-8-9-11-10(2)12-14-13-11/h3-9H2,1-2H3,(H,12,13,14).
What are the key properties of 4-methyl-5-octyl-2H-triazole?
4-methyl-5-octyl-2H-triazole has a molecular weight of 195.31 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-octyl-2H-triazole is sourced from PubChem (CID 21337908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).