ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole

C15H31N3O — CID 155739820

IUPACethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
SMILESCC.COCCCCc1cn(CCCC(C)C)nn1
InChIInChI=1S/C13H25N3O.C2H6/c1-12(2)7-6-9-16-11-13(14-15-16)8-4-5-10-17-3;1-2/h11-12H,4-10H2,1-3H3;1-2H3
InChIKeyGOWKDCKSJOPOCD-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.71
Rot. Bonds9

About ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole

ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole (PubChem CID 155739820) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole.

Molecular Properties

Compound Nameethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
PubChem CID155739820
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Nameethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
SMILESCC.COCCCCc1cn(CCCC(C)C)nn1
InChIInChI=1S/C13H25N3O.C2H6/c1-12(2)7-6-9-16-11-13(14-15-16)8-4-5-10-17-3;1-2/h11-12H,4-10H2,1-3H3;1-2H3
InChIKeyGOWKDCKSJOPOCD-UHFFFAOYSA-N
XLogP3.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
1-(2-methoxyethyl)-4-(4-propoxybutyl)triazole
CID 146355749
1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
CID 178008150
4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
CID 130446232
1,4-bis(5-methylhexyl)triazole;4-(3-methylbutyl)-1-(7-methyloctyl)triazole;bis(1-(6-methylheptyl)-5-(5-methylhexyl)triazole);bis(5-(6-methylheptyl)-1-(5-methylhexyl)triazole);bis(1-(6-methylheptyl)-4-(4-methylpentyl)triazole)
CID 161018861
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
3-[1-[3-(2-methoxyethoxy)propyl]triazol-4-yl]propan-1-ol
CID 103412240
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole?
The IUPAC name of ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole (CID 155739820) is ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole.
What is the SMILES notation for ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole?
The canonical SMILES for ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole is CC.COCCCCc1cn(CCCC(C)C)nn1.
What is the InChIKey of ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole?
The InChIKey is GOWKDCKSJOPOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.C2H6/c1-12(2)7-6-9-16-11-13(14-15-16)8-4-5-10-17-3;1-2/h11-12H,4-10H2,1-3H3;1-2H3.
What are the key properties of ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole?
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole has a molecular weight of 269.43 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole is sourced from PubChem (CID 155739820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).