3,5-dimethyl-1-octyl-1,2,4-triazole

C12H23N3 — CID 54008961

IUPAC3,5-dimethyl-1-octyl-1,2,4-triazole
SMILESCCCCCCCCn1nc(C)nc1C
InChIInChI=1S/C12H23N3/c1-4-5-6-7-8-9-10-15-12(3)13-11(2)14-15/h4-10H2,1-3H3
InChIKeyKQXZATFXKGHQAI-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.26
Rot. Bonds7

About 3,5-dimethyl-1-octyl-1,2,4-triazole

3,5-dimethyl-1-octyl-1,2,4-triazole (PubChem CID 54008961) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-octyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-octyl-1,2,4-triazole
PubChem CID54008961
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3,5-dimethyl-1-octyl-1,2,4-triazole
SMILESCCCCCCCCn1nc(C)nc1C
InChIInChI=1S/C12H23N3/c1-4-5-6-7-8-9-10-15-12(3)13-11(2)14-15/h4-10H2,1-3H3
InChIKeyKQXZATFXKGHQAI-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1-Methyl-4-octyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 18721226
1-(2-Fluoroethyl)-3-heptyl-1,2,4-triazole
CID 21869096
3-Decyl-1-(2-fluoroethyl)-1,2,4-triazole
CID 21869107
3-(Difluoromethyl)-1-tetradecan-7-yl-1,2,4-triazole
CID 166973770
4-Hexyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997916
1-Butyl-5-hexyl-1,2,4-triazole
CID 3709064
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,5-dimethyl-1,2,4-triazole
CID 12117501
1-(5-Chloropentyl)-3,5-dimethyl-1,2,4-triazole
CID 50988187
1-(3-Fluoropropyl)-3,5-dimethyl-1,2,4-triazole
CID 130636621
1-(2-Fluorobutyl)-3,5-dimethyl-1,2,4-triazole
CID 130703061
1-Butyl-5-methyl-1,2,4-triazole
CID 3729273

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-octyl-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-octyl-1,2,4-triazole (CID 54008961) is 3,5-dimethyl-1-octyl-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-octyl-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-octyl-1,2,4-triazole is CCCCCCCCn1nc(C)nc1C.
What is the InChIKey of 3,5-dimethyl-1-octyl-1,2,4-triazole?
The InChIKey is KQXZATFXKGHQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-5-6-7-8-9-10-15-12(3)13-11(2)14-15/h4-10H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-octyl-1,2,4-triazole?
3,5-dimethyl-1-octyl-1,2,4-triazole has a molecular weight of 209.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-octyl-1,2,4-triazole is sourced from PubChem (CID 54008961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).