5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole

C26H36N8 — CID 163989935

IUPAC5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole
SMILESCc1ccc(CCCCn2nnc(C)n2)cc1.Cc1ccc(CCCCn2nnnc2C)cc1
InChIInChI=1S/2C13H18N4/c1-11-6-8-13(9-7-11)5-3-4-10-17-12(2)14-15-16-17;1-11-6-8-13(9-7-11)5-3-4-10-17-15-12(2)14-16-17/h2*6-9H,3-5,10H2,1-2H3
InChIKeyTZSJFDOAHODFAR-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.63
Rot. Bonds10

About 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole

5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole (PubChem CID 163989935) has the molecular formula C26H36N8 and a molecular weight of 460.63 g/mol. Its IUPAC name is 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole.

Molecular Properties

Compound Name5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole
PubChem CID163989935
Molecular FormulaC26H36N8
Molecular Weight460.63 g/mol
Exact Mass460.31
IUPAC Name5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole
SMILESCc1ccc(CCCCn2nnc(C)n2)cc1.Cc1ccc(CCCCn2nnnc2C)cc1
InChIInChI=1S/2C13H18N4/c1-11-6-8-13(9-7-11)5-3-4-10-17-12(2)14-15-16-17;1-11-6-8-13(9-7-11)5-3-4-10-17-15-12(2)14-16-17/h2*6-9H,3-5,10H2,1-2H3
InChIKeyTZSJFDOAHODFAR-UHFFFAOYSA-N
XLogP4.63
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole?
The IUPAC name of 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole (CID 163989935) is 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole.
What is the SMILES notation for 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole?
The canonical SMILES for 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole is Cc1ccc(CCCCn2nnc(C)n2)cc1.Cc1ccc(CCCCn2nnnc2C)cc1.
What is the InChIKey of 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole?
The InChIKey is TZSJFDOAHODFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N4/c1-11-6-8-13(9-7-11)5-3-4-10-17-12(2)14-15-16-17;1-11-6-8-13(9-7-11)5-3-4-10-17-15-12(2)14-16-17/h2*6-9H,3-5,10H2,1-2H3.
What are the key properties of 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole?
5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole has a molecular weight of 460.63 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(4-methylphenyl)butyl]tetrazole;5-methyl-2-[4-(4-methylphenyl)butyl]tetrazole is sourced from PubChem (CID 163989935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).