2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol

C17H26N4O — CID 46863379

IUPAC2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol
SMILESCC(C)CCN(C)Cc1cn(CC(O)c2ccccc2)nn1
InChIInChI=1S/C17H26N4O/c1-14(2)9-10-20(3)11-16-12-21(19-18-16)13-17(22)15-7-5-4-6-8-15/h4-8,12,14,17,22H,9-11,13H2,1-3H3
InChIKeyYXFXREUVOJNCNN-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.49
Rot. Bonds8

About 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol

2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol (PubChem CID 46863379) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol
PubChem CID46863379
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol
SMILESCC(C)CCN(C)Cc1cn(CC(O)c2ccccc2)nn1
InChIInChI=1S/C17H26N4O/c1-14(2)9-10-20(3)11-16-12-21(19-18-16)13-17(22)15-7-5-4-6-8-15/h4-8,12,14,17,22H,9-11,13H2,1-3H3
InChIKeyYXFXREUVOJNCNN-UHFFFAOYSA-N
XLogP2.49
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 71671583
(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902507
(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-phenylpiperidin-3-ol
CID 46902504
(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol
CID 46902516
(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-phenylpiperidin-3-ol
CID 46902572
(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902575
(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902580
(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol
CID 46902583
(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
CID 46902609
(2R,4R,5R)-1-(cyclohexylmethyl)-5-(4-cyclopropyltriazol-1-yl)-2-(4-methylphenyl)piperidin-4-ol
CID 46902611
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol
CID 46902703
(2R,4S,5S)-1-(cyclohexylmethyl)-5-(4-cyclopropyltriazol-1-yl)-2-phenylpiperidin-4-ol
CID 46902706

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol?
The IUPAC name of 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol (CID 46863379) is 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol is CC(C)CCN(C)Cc1cn(CC(O)c2ccccc2)nn1.
What is the InChIKey of 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol?
The InChIKey is YXFXREUVOJNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-14(2)9-10-20(3)11-16-12-21(19-18-16)13-17(22)15-7-5-4-6-8-15/h4-8,12,14,17,22H,9-11,13H2,1-3H3.
What are the key properties of 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol?
2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol has a molecular weight of 302.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]-1-phenylethanol is sourced from PubChem (CID 46863379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).