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

C23H45N3O — CID 155332921

IUPAC1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole
SMILESCCC(C)(C)CC(C)(C)c1cn(CC(C)(C)COCC(C)(C)C(C)C)nn1
InChIInChI=1S/C23H45N3O/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/h13,18H,12,14-17H2,1-11H3
InChIKeyLXPUTPWAGOGKNY-UHFFFAOYSA-N
MW379.63 g/mol
LogP6.11
Rot. Bonds11

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

1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole (PubChem CID 155332921) has the molecular formula C23H45N3O and a molecular weight of 379.63 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole
PubChem CID155332921
Molecular FormulaC23H45N3O
Molecular Weight379.63 g/mol
Exact Mass379.36
IUPAC Name1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole
SMILESCCC(C)(C)CC(C)(C)c1cn(CC(C)(C)COCC(C)(C)C(C)C)nn1
InChIInChI=1S/C23H45N3O/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/h13,18H,12,14-17H2,1-11H3
InChIKeyLXPUTPWAGOGKNY-UHFFFAOYSA-N
XLogP6.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.11
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?
The IUPAC name of 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole (CID 155332921) is 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole.
What is the SMILES notation for 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole?
The canonical SMILES for 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole is 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?
The InChIKey is LXPUTPWAGOGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O/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/h13,18H,12,14-17H2,1-11H3.
What are the key properties of 1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole?
1-[2,2-dimethyl-3-(2,2,3-trimethylbutoxy)propyl]-4-(2,4,4-trimethylhexan-2-yl)triazole has a molecular weight of 379.63 g/mol, XLogP of 6.11, 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 is sourced from PubChem (CID 155332921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).