1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole

C17H33N3 — CID 130380893

IUPAC1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole
SMILESCC(C)CCCCCc1cnnn1CCC(C)C(C)C
InChIInChI=1S/C17H33N3/c1-14(2)9-7-6-8-10-17-13-18-19-20(17)12-11-16(5)15(3)4/h13-16H,6-12H2,1-5H3
InChIKeyVTCJMDITZFRJQC-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.72
Rot. Bonds10

About 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole

1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole (PubChem CID 130380893) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole.

Molecular Properties

Compound Name1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole
PubChem CID130380893
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole
SMILESCC(C)CCCCCc1cnnn1CCC(C)C(C)C
InChIInChI=1S/C17H33N3/c1-14(2)9-7-6-8-10-17-13-18-19-20(17)12-11-16(5)15(3)4/h13-16H,6-12H2,1-5H3
InChIKeyVTCJMDITZFRJQC-UHFFFAOYSA-N
XLogP4.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.72
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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Related Compounds

1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609
1-(7-methyloctyl)-5-(4-methylpentyl)triazole
CID 59827225
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
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
1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);1-(3-methylbutyl)-5-(8-methylnonyl)triazole;bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 159157538
5-(3-methylbutyl)-1-(8-methylnonyl)triazole
CID 59827215
4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
CID 130380781
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
bis(1,5-bis(4-methylpentyl)triazole);bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(5-(3-methylbutyl)-1-(5-methylhexyl)triazole);1-(3-methylbutyl)-5-(8-methylnonyl)triazole;bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 158745845
1,5-bis(3-methylbutyl)triazole
CID 122630242
1,5-bis(5-methylhexyl)triazole;1-(3-methylbutyl)-5-(7-methyloctyl)triazole;bis(1-(3-methylbutyl)-5-(4-methylpentyl)triazole);5-(3-methylbutyl)-1-(4-methylpentyl)triazole;5-(6-methylheptyl)-1-(4-methylpentyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;bis(5-(5-methylhexyl)-1-(2-methylpropyl)triazole)
CID 158830017
5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
CID 126566664

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole?
The IUPAC name of 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole (CID 130380893) is 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole.
What is the SMILES notation for 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole?
The canonical SMILES for 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole is CC(C)CCCCCc1cnnn1CCC(C)C(C)C.
What is the InChIKey of 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole?
The InChIKey is VTCJMDITZFRJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-14(2)9-7-6-8-10-17-13-18-19-20(17)12-11-16(5)15(3)4/h13-16H,6-12H2,1-5H3.
What are the key properties of 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole?
1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole has a molecular weight of 279.47 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole is sourced from PubChem (CID 130380893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).