1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole

C52H100N12 — CID 157206080

About 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole

1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole (PubChem CID 157206080) has the molecular formula C52H100N12 and a molecular weight of 893.46 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole.

Molecular Properties

• Compound Name: 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
• PubChem CID: 157206080
• Molecular Formula: C52H100N12
• Molecular Weight: 893.46 g/mol
• Exact Mass: 892.82
• IUPAC Name: 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
• SMILES: CC(C)CCCCc1cn(CC(C)C)nn1.CC(C)CCCCc1cnnn1CC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCn1cc(CC(C)C)nn1
• InChI: InChI=1S/C14H27N3.2C13H25N3.C12H23N3/c1-12(2)7-5-6-8-14-11-15-16-17(14)10-9-13(3)4;1-11(2)7-5-6-8-13-9-14-15-16(13)10-12(3)4;1-11(2)7-5-6-8-13-10-16(15-14-13)9-12(3)4;1-10(2)6-5-7-15-9-12(13-14-15)8-11(3)4/h11-13H,5-10H2,1-4H3;9,11-12H,5-8,10H2,1-4H3;10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3
• InChIKey: ARJLCGZXLPRTSF-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.46
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?

The IUPAC name of 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole (CID 157206080) is 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole.

What is the SMILES notation for 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?

The canonical SMILES for 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole is CC(C)CCCCc1cn(CC(C)C)nn1.CC(C)CCCCc1cnnn1CC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCn1cc(CC(C)C)nn1.

What is the InChIKey of 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?

The InChIKey is ARJLCGZXLPRTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3.2C13H25N3.C12H23N3/c1-12(2)7-5-6-8-14-11-15-16-17(14)10-9-13(3)4;1-11(2)7-5-6-8-13-9-14-15-16(13)10-12(3)4;1-11(2)7-5-6-8-13-10-16(15-14-13)9-12(3)4;1-10(2)6-5-7-15-9-12(13-14-15)8-11(3)4/h11-13H,5-10H2,1-4H3;9,11-12H,5-8,10H2,1-4H3;10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3.

What are the key properties of 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?

1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole has a molecular weight of 893.46 g/mol, XLogP of 13.21, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole is sourced from PubChem (CID 157206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).