(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol

C21H41N3O — CID 139460201

IUPAC(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol
SMILESCCC(C)(C)CCCCCc1cnnn1C[C@](O)(CC)C(C)(C)CC
InChIInChI=1S/C21H41N3O/c1-8-19(4,5)15-13-11-12-14-18-16-22-23-24(18)17-21(25,10-3)20(6,7)9-2/h16,25H,8-15,17H2,1-7H3/t21-/m1/s1
InChIKeyJSQOYGRYFKDAJF-OAQYLSRUSA-N
MW351.58 g/mol
LogP5.39
Rot. Bonds12

About (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol

(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol (PubChem CID 139460201) has the molecular formula C21H41N3O and a molecular weight of 351.58 g/mol. Its IUPAC name is (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol
PubChem CID139460201
Molecular FormulaC21H41N3O
Molecular Weight351.58 g/mol
Exact Mass351.32
IUPAC Name(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol
SMILESCCC(C)(C)CCCCCc1cnnn1C[C@](O)(CC)C(C)(C)CC
InChIInChI=1S/C21H41N3O/c1-8-19(4,5)15-13-11-12-14-18-16-22-23-24(18)17-21(25,10-3)20(6,7)9-2/h16,25H,8-15,17H2,1-7H3/t21-/m1/s1
InChIKeyJSQOYGRYFKDAJF-OAQYLSRUSA-N
XLogP5.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol
CID 158808121
(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol
CID 146352729
3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide
CID 155370066
[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 162652083
5-heptyl-1-(2-methylpropyl)triazole
CID 126571203
3,3,9,9-tetramethylundecane
CID 20661116
3,3,19,19-tetramethylhenicosane
CID 123780647
3-(3-propyltriazol-4-yl)propan-1-ol
CID 114690518
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
1-[4-[3-[(2S)-2-hydroxy-2-(2-phenylphenyl)propyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
CID 70910170
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol?
The IUPAC name of (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol (CID 139460201) is (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol.
What is the SMILES notation for (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol?
The canonical SMILES for (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol is CCC(C)(C)CCCCCc1cnnn1C[C@](O)(CC)C(C)(C)CC.
What is the InChIKey of (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol?
The InChIKey is JSQOYGRYFKDAJF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H41N3O/c1-8-19(4,5)15-13-11-12-14-18-16-22-23-24(18)17-21(25,10-3)20(6,7)9-2/h16,25H,8-15,17H2,1-7H3/t21-/m1/s1.
What are the key properties of (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol?
(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol has a molecular weight of 351.58 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol is sourced from PubChem (CID 139460201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).