1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane

C25H51N3O — CID 155725247

IUPAC1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane
SMILESCC.CCC(C)(C)CC(C)(C)c1cn(CC(C)(C)COCC(C)(C)C(C)C)nn1
InChIInChI=1S/C23H45N3O.C2H6/c1-12-20(4,5)14-22(8,9)19-13-26(25-24-19)15-21(6,7)16-27-17-23(10,11)18(2)3;1-2/h13,18H,12,14-17H2,1-11H3;1-2H3
InChIKeyFAOWEZLVZJVXAV-UHFFFAOYSA-N
MW409.70 g/mol
LogP7.13
Rot. Bonds11

About 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane

1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane (PubChem CID 155725247) has the molecular formula C25H51N3O and a molecular weight of 409.70 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane
PubChem CID155725247
Molecular FormulaC25H51N3O
Molecular Weight409.70 g/mol
Exact Mass409.40
IUPAC Name1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane
SMILESCC.CCC(C)(C)CC(C)(C)c1cn(CC(C)(C)COCC(C)(C)C(C)C)nn1
InChIInChI=1S/C23H45N3O.C2H6/c1-12-20(4,5)14-22(8,9)19-13-26(25-24-19)15-21(6,7)16-27-17-23(10,11)18(2)3;1-2/h13,18H,12,14-17H2,1-11H3;1-2H3
InChIKeyFAOWEZLVZJVXAV-UHFFFAOYSA-N
XLogP7.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane?
The IUPAC name of 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane (CID 155725247) is 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane.
What is the SMILES notation for 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane?
The canonical SMILES for 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane is CC.CCC(C)(C)CC(C)(C)c1cn(CC(C)(C)COCC(C)(C)C(C)C)nn1.
What is the InChIKey of 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane?
The InChIKey is FAOWEZLVZJVXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O.C2H6/c1-12-20(4,5)14-22(8,9)19-13-26(25-24-19)15-21(6,7)16-27-17-23(10,11)18(2)3;1-2/h13,18H,12,14-17H2,1-11H3;1-2H3.
What are the key properties of 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane?
1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane has a molecular weight of 409.70 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole;ethane is sourced from PubChem (CID 155725247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).