1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)

C104H201N21 — CID 159044207

IUPAC1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
SMILESCC(C)CCCCCCCc1cnnn1CCC(C)C.CC(C)CCCCCCCc1cnnn1CCC(C)C.CC(C)CCCCCc1cnnn1CC(C)C.CC(C)CCCCCc1cnnn1CC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCc1cnnn1CCCC(C)C
InChIInChI=1S/2C17H33N3.5C14H27N3/c2*1-15(2)10-8-6-5-7-9-11-17-14-18-19-20(17)13-12-16(3)4;1-12(2)7-5-9-14-11-15-16-17(14)10-6-8-13(3)4;2*1-12(2)7-5-6-8-14-11-15-16-17(14)10-9-13(3)4;2*1-12(2)8-6-5-7-9-14-10-15-16-17(14)11-13(3)4/h2*14-16H,5-13H2,1-4H3;3*11-13H,5-10H2,1-4H3;2*10,12-13H,5-9,11H2,1-4H3
InChIKeyJWLHXENXZFVLLQ-UHFFFAOYSA-N
MW1745.90 g/mol
LogP28.19
Rot. Bonds62

About 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)

1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole) (PubChem CID 159044207) has the molecular formula C104H201N21 and a molecular weight of 1745.90 g/mol. Its IUPAC name is 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole).

Molecular Properties

Compound Name1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
PubChem CID159044207
Molecular FormulaC104H201N21
Molecular Weight1745.90 g/mol
Exact Mass1744.64
IUPAC Name1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
SMILESCC(C)CCCCCCCc1cnnn1CCC(C)C.CC(C)CCCCCCCc1cnnn1CCC(C)C.CC(C)CCCCCc1cnnn1CC(C)C.CC(C)CCCCCc1cnnn1CC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCc1cnnn1CCCC(C)C
InChIInChI=1S/2C17H33N3.5C14H27N3/c2*1-15(2)10-8-6-5-7-9-11-17-14-18-19-20(17)13-12-16(3)4;1-12(2)7-5-9-14-11-15-16-17(14)10-6-8-13(3)4;2*1-12(2)7-5-6-8-14-11-15-16-17(14)10-9-13(3)4;2*1-12(2)8-6-5-7-9-14-10-15-16-17(14)11-13(3)4/h2*14-16H,5-13H2,1-4H3;3*11-13H,5-10H2,1-4H3;2*10,12-13H,5-9,11H2,1-4H3
InChIKeyJWLHXENXZFVLLQ-UHFFFAOYSA-N
XLogP28.19
TPSA214.97 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds62
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.90
LogP ≤ 528.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)?
The IUPAC name of 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole) (CID 159044207) is 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole).
What is the SMILES notation for 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)?
The canonical SMILES for 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole) is CC(C)CCCCCCCc1cnnn1CCC(C)C.CC(C)CCCCCCCc1cnnn1CCC(C)C.CC(C)CCCCCc1cnnn1CC(C)C.CC(C)CCCCCc1cnnn1CC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCCc1cnnn1CCC(C)C.CC(C)CCCc1cnnn1CCCC(C)C.
What is the InChIKey of 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)?
The InChIKey is JWLHXENXZFVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H33N3.5C14H27N3/c2*1-15(2)10-8-6-5-7-9-11-17-14-18-19-20(17)13-12-16(3)4;1-12(2)7-5-9-14-11-15-16-17(14)10-6-8-13(3)4;2*1-12(2)7-5-6-8-14-11-15-16-17(14)10-9-13(3)4;2*1-12(2)8-6-5-7-9-14-10-15-16-17(14)11-13(3)4/h2*14-16H,5-13H2,1-4H3;3*11-13H,5-10H2,1-4H3;2*10,12-13H,5-9,11H2,1-4H3.
What are the key properties of 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)?
1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole) has a molecular weight of 1745.90 g/mol, XLogP of 28.19, 62 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole) is sourced from PubChem (CID 159044207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).