(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol

C20H31N3O2 — CID 127049239

IUPAC(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-11-14-20(25)19(16-24)23-15-18(21-22-23)17-12-9-8-10-13-17/h8-10,12-13,15,19-20,24-25H,2-7,11,14,16H2,1H3/t19-,20+/m0/s1
InChIKeyASUWTIMDHBWLLH-VQTJNVASSA-N
MW345.49 g/mol
LogP3.98
Rot. Bonds12

About (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol

(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol (PubChem CID 127049239) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol
PubChem CID127049239
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-11-14-20(25)19(16-24)23-15-18(21-22-23)17-12-9-8-10-13-17/h8-10,12-13,15,19-20,24-25H,2-7,11,14,16H2,1H3/t19-,20+/m0/s1
InChIKeyASUWTIMDHBWLLH-VQTJNVASSA-N
XLogP3.98
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
3-Hydroxy-1-[7-(4-phenyltriazol-1-yl)heptyl]pyridine-2-thione
CID 76314009
3-Hydroxy-1-[5-(4-phenyltriazol-1-yl)pentyl]pyridine-2-thione
CID 76335755
[2-Amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate
CID 118716138
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-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
3-Hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione
CID 71142088

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol?
The IUPAC name of (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol (CID 127049239) is (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol is CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2ccccc2)nn1.
What is the InChIKey of (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol?
The InChIKey is ASUWTIMDHBWLLH-VQTJNVASSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-11-14-20(25)19(16-24)23-15-18(21-22-23)17-12-9-8-10-13-17/h8-10,12-13,15,19-20,24-25H,2-7,11,14,16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol?
(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol has a molecular weight of 345.49 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol is sourced from PubChem (CID 127049239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).