1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)

C99H192N18 — CID 157306003

About 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)

1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole) (PubChem CID 157306003) has the molecular formula C99H192N18 and a molecular weight of 1634.75 g/mol. Its IUPAC name is 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole).

Molecular Properties

• Compound Name: 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)
• PubChem CID: 157306003
• Molecular Formula: C99H192N18
• Molecular Weight: 1634.75 g/mol
• Exact Mass: 1633.56
• IUPAC Name: 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)
• SMILES: CC(C)CCCCCCCn1nncc1CCC(C)C.CC(C)CCCCCCn1nncc1CCCC(C)C.CC(C)CCCCCCn1nncc1CCCC(C)C.CC(C)CCCCCc1cn(CCCC(C)C)nn1.CC(C)CCCCCc1cn(CCCC(C)C)nn1.CC(C)CCCCc1cn(CCCCC(C)C)nn1
• InChI: InChI=1S/3C17H33N3.3C16H31N3/c2*1-15(2)10-7-5-6-8-13-20-17(14-18-19-20)12-9-11-16(3)4;1-15(2)10-8-6-5-7-9-13-20-17(14-18-19-20)12-11-16(3)4;1-14(2)9-5-6-11-16-13-19(18-17-16)12-8-7-10-15(3)4;2*1-14(2)9-6-5-7-11-16-13-19(18-17-16)12-8-10-15(3)4/h3*14-16H,5-13H2,1-4H3;3*13-15H,5-12H2,1-4H3
• InChIKey: BCMBRCVJJCDPFO-UHFFFAOYSA-N
• XLogP: 28.01
• TPSA: 184.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 63
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.75
LogP ≤ 5	28.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)?

The IUPAC name of 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole) (CID 157306003) is 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole).

What is the SMILES notation for 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)?

The canonical SMILES for 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole) is CC(C)CCCCCCCn1nncc1CCC(C)C.CC(C)CCCCCCn1nncc1CCCC(C)C.CC(C)CCCCCCn1nncc1CCCC(C)C.CC(C)CCCCCc1cn(CCCC(C)C)nn1.CC(C)CCCCCc1cn(CCCC(C)C)nn1.CC(C)CCCCc1cn(CCCCC(C)C)nn1.

What is the InChIKey of 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)?

The InChIKey is BCMBRCVJJCDPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H33N3.3C16H31N3/c2*1-15(2)10-7-5-6-8-13-20-17(14-18-19-20)12-9-11-16(3)4;1-15(2)10-8-6-5-7-9-13-20-17(14-18-19-20)12-11-16(3)4;1-14(2)9-5-6-11-16-13-19(18-17-16)12-8-7-10-15(3)4;2*1-14(2)9-6-5-7-11-16-13-19(18-17-16)12-8-10-15(3)4/h3*14-16H,5-13H2,1-4H3;3*13-15H,5-12H2,1-4H3.

What are the key properties of 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)?

1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole) has a molecular weight of 1634.75 g/mol, XLogP of 28.01, 63 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole) is sourced from PubChem (CID 157306003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).