1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole

C14H25N3 — CID 130380907

IUPAC1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole
SMILESCC(C)=Cc1cn(CCCCCC(C)C)nn1
InChIInChI=1S/C14H25N3/c1-12(2)8-6-5-7-9-17-11-14(15-16-17)10-13(3)4/h10-12H,5-9H2,1-4H3
InChIKeyZRHCPWFJUSYZDA-UHFFFAOYSA-N
MW235.38 g/mol
LogP3.92
Rot. Bonds7

About 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole

1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole (PubChem CID 130380907) has the molecular formula C14H25N3 and a molecular weight of 235.38 g/mol. Its IUPAC name is 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole.

Molecular Properties

Compound Name1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole
PubChem CID130380907
Molecular FormulaC14H25N3
Molecular Weight235.38 g/mol
Exact Mass235.20
IUPAC Name1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole
SMILESCC(C)=Cc1cn(CCCCCC(C)C)nn1
InChIInChI=1S/C14H25N3/c1-12(2)8-6-5-7-9-17-11-14(15-16-17)10-13(3)4/h10-12H,5-9H2,1-4H3
InChIKeyZRHCPWFJUSYZDA-UHFFFAOYSA-N
XLogP3.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole?
The IUPAC name of 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole (CID 130380907) is 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole.
What is the SMILES notation for 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole?
The canonical SMILES for 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole is CC(C)=Cc1cn(CCCCCC(C)C)nn1.
What is the InChIKey of 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole?
The InChIKey is ZRHCPWFJUSYZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-12(2)8-6-5-7-9-17-11-14(15-16-17)10-13(3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole?
1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole has a molecular weight of 235.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-4-(2-methylprop-1-enyl)triazole is sourced from PubChem (CID 130380907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).