1-(2-methylpropyl)-4-octyltriazole

C14H27N3 — CID 163401173

IUPAC1-(2-methylpropyl)-4-octyltriazole
SMILESCCCCCCCCc1cn(CC(C)C)nn1
InChIInChI=1S/C14H27N3/c1-4-5-6-7-8-9-10-14-12-17(16-15-14)11-13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyBNBCEPCIQZMOMN-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.84
Rot. Bonds9

About 1-(2-methylpropyl)-4-octyltriazole

1-(2-methylpropyl)-4-octyltriazole (PubChem CID 163401173) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-octyltriazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-octyltriazole
PubChem CID163401173
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-(2-methylpropyl)-4-octyltriazole
SMILESCCCCCCCCc1cn(CC(C)C)nn1
InChIInChI=1S/C14H27N3/c1-4-5-6-7-8-9-10-14-12-17(16-15-14)11-13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyBNBCEPCIQZMOMN-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.84
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

4-(4-iodobutyl)-1-(2-methylpropyl)triazole
CID 126677580
N-ethyl-6-[1-(2-methylpropyl)triazol-4-yl]hexan-1-amine
CID 155740464
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
4-ethyl-1-(2-methylpropyl)triazole
CID 89281755
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
2-(4-heptyltriazol-1-yl)ethanethiol
CID 130281012
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
4-(chloromethyl)-1-(2-methylpropyl)triazole
CID 62399892

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-octyltriazole?
The IUPAC name of 1-(2-methylpropyl)-4-octyltriazole (CID 163401173) is 1-(2-methylpropyl)-4-octyltriazole.
What is the SMILES notation for 1-(2-methylpropyl)-4-octyltriazole?
The canonical SMILES for 1-(2-methylpropyl)-4-octyltriazole is CCCCCCCCc1cn(CC(C)C)nn1.
What is the InChIKey of 1-(2-methylpropyl)-4-octyltriazole?
The InChIKey is BNBCEPCIQZMOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-4-5-6-7-8-9-10-14-12-17(16-15-14)11-13(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-octyltriazole?
1-(2-methylpropyl)-4-octyltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-octyltriazole is sourced from PubChem (CID 163401173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).