(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol

C17H33N3O — CID 158808121

IUPAC(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol
SMILESCC[C@@](O)(Cn1nncc1CCCCC(C)C)C(C)(C)C
InChIInChI=1S/C17H33N3O/c1-7-17(21,16(4,5)6)13-20-15(12-18-19-20)11-9-8-10-14(2)3/h12,14,21H,7-11,13H2,1-6H3/t17-/m1/s1
InChIKeyXVTPRRZZSZYZPR-QGZVFWFLSA-N
MW295.47 g/mol
LogP3.83
Rot. Bonds8

About (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol

(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol (PubChem CID 158808121) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol
PubChem CID158808121
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol
SMILESCC[C@@](O)(Cn1nncc1CCCCC(C)C)C(C)(C)C
InChIInChI=1S/C17H33N3O/c1-7-17(21,16(4,5)6)13-20-15(12-18-19-20)11-9-8-10-14(2)3/h12,14,21H,7-11,13H2,1-6H3/t17-/m1/s1
InChIKeyXVTPRRZZSZYZPR-QGZVFWFLSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.83
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-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol
CID 146352729
(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol
CID 139460201
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609
1-(7-methyloctyl)-5-(4-methylpentyl)triazole
CID 59827225
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
1-(3,4-dimethylpentyl)-5-(6-methylheptyl)triazole
CID 130380893
4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
CID 130380781
5-(3-methylbutyl)-1-(8-methylnonyl)triazole
CID 59827215
1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 159044207
1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);1-(3-methylbutyl)-5-(8-methylnonyl)triazole;bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 159157538
5-heptyl-1-(2-methylpropyl)triazole
CID 126571203

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol (CID 158808121) is (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol is CC[C@@](O)(Cn1nncc1CCCCC(C)C)C(C)(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol?
The InChIKey is XVTPRRZZSZYZPR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H33N3O/c1-7-17(21,16(4,5)6)13-20-15(12-18-19-20)11-9-8-10-14(2)3/h12,14,21H,7-11,13H2,1-6H3/t17-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol?
(3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol has a molecular weight of 295.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[[5-(5-methylhexyl)triazol-1-yl]methyl]pentan-3-ol is sourced from PubChem (CID 158808121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).