1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole

C20H36N6O — CID 134598833

IUPAC1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole
SMILESCC(C)CCCCn1cc(COCc2cn(CCCCC(C)C)nn2)nn1
InChIInChI=1S/C20H36N6O/c1-17(2)9-5-7-11-25-13-19(21-23-25)15-27-16-20-14-26(24-22-20)12-8-6-10-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyOCMLTXXNSDERCX-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.24
Rot. Bonds14

About 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole

1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole (PubChem CID 134598833) has the molecular formula C20H36N6O and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole.

Molecular Properties

Compound Name1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole
PubChem CID134598833
Molecular FormulaC20H36N6O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole
SMILESCC(C)CCCCn1cc(COCc2cn(CCCCC(C)C)nn2)nn1
InChIInChI=1S/C20H36N6O/c1-17(2)9-5-7-11-25-13-19(21-23-25)15-27-16-20-14-26(24-22-20)12-8-6-10-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyOCMLTXXNSDERCX-UHFFFAOYSA-N
XLogP4.24
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dihydrooxazol-2-yl)-1-hexyl-1H-1,2,3-triazole
CID 44445272
4-(4,5-dihydrooxazol-2-yl)-1-heptyl-1H-1,2,3-triazole
CID 44445273
1-[4,4-Difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole
CID 170245884
4,7,10,18,21,24-Hexaoxa-1,13,14,15,27,28-hexazatricyclo[24.2.1.112,15]triaconta-12(30),13,26(29),27-tetraene
CID 134942436
4-(2-Azidoethyl)-14-methyl-14-(prop-2-ynoxymethyl)-12,16-dioxa-1,4,7,8,9,19,20-heptazatricyclo[16.2.1.17,10]docosa-8,10(22),18(21),19-tetraene
CID 134974948
1-Octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
CID 132582696
1-Octyl-4-[[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
CID 132582697
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-4-[(1-octyltriazol-4-yl)methoxymethyl]triazole
CID 132582698
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole
CID 132582699
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
CID 132582700
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole
CID 132582701
1-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)-4-[(1-octyltriazol-4-yl)methoxymethyl]triazole
CID 132582702

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole?
The IUPAC name of 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole (CID 134598833) is 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole.
What is the SMILES notation for 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole?
The canonical SMILES for 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole is CC(C)CCCCn1cc(COCc2cn(CCCCC(C)C)nn2)nn1.
What is the InChIKey of 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole?
The InChIKey is OCMLTXXNSDERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O/c1-17(2)9-5-7-11-25-13-19(21-23-25)15-27-16-20-14-26(24-22-20)12-8-6-10-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3.
What are the key properties of 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole?
1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole has a molecular weight of 376.55 g/mol, XLogP of 4.24, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)-4-[[1-(5-methylhexyl)triazol-4-yl]methoxymethyl]triazole is sourced from PubChem (CID 134598833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).