1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole

C20H34F2N6O4 — CID 170245884

IUPAC1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole
SMILESCCC(CC(F)(F)CC(C)n1cc(COCCOC)nn1)n1cc(COCCOC)nn1
InChIInChI=1S/C20H34F2N6O4/c1-5-19(28-13-18(24-26-28)15-32-9-7-30-4)11-20(21,22)10-16(2)27-12-17(23-25-27)14-31-8-6-29-3/h12-13,16,19H,5-11,14-15H2,1-4H3
InChIKeyZANQUKKUNFUNTA-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.82
Rot. Bonds17

About 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole

1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole (PubChem CID 170245884) has the molecular formula C20H34F2N6O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole.

Molecular Properties

Compound Name1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole
PubChem CID170245884
Molecular FormulaC20H34F2N6O4
Molecular Weight460.53 g/mol
Exact Mass460.26
IUPAC Name1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole
SMILESCCC(CC(F)(F)CC(C)n1cc(COCCOC)nn1)n1cc(COCCOC)nn1
InChIInChI=1S/C20H34F2N6O4/c1-5-19(28-13-18(24-26-28)15-32-9-7-30-4)11-20(21,22)10-16(2)27-12-17(23-25-27)14-31-8-6-29-3/h12-13,16,19H,5-11,14-15H2,1-4H3
InChIKeyZANQUKKUNFUNTA-UHFFFAOYSA-N
XLogP2.82
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole
CID 132582703
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-4-(octoxymethyl)triazole
CID 132582704
1-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)-4-(octoxymethyl)triazole
CID 132582708
4-(Octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
CID 132582709

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole?
The IUPAC name of 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole (CID 170245884) is 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole.
What is the SMILES notation for 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole?
The canonical SMILES for 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole is CCC(CC(F)(F)CC(C)n1cc(COCCOC)nn1)n1cc(COCCOC)nn1.
What is the InChIKey of 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole?
The InChIKey is ZANQUKKUNFUNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N6O4/c1-5-19(28-13-18(24-26-28)15-32-9-7-30-4)11-20(21,22)10-16(2)27-12-17(23-25-27)14-31-8-6-29-3/h12-13,16,19H,5-11,14-15H2,1-4H3.
What are the key properties of 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole?
1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole has a molecular weight of 460.53 g/mol, XLogP of 2.82, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole is sourced from PubChem (CID 170245884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).