(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol

C15H29N3O3 — CID 127049462

IUPAC(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CO)nn1
InChIInChI=1S/C15H29N3O3/c1-2-3-4-5-6-7-8-9-15(21)14(12-20)18-10-13(11-19)16-17-18/h10,14-15,19-21H,2-9,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyDBCLOJCBKFCIKN-LSDHHAIUSA-N
MW299.42 g/mol
LogP1.81
Rot. Bonds12

About (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol

(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol (PubChem CID 127049462) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol
PubChem CID127049462
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CO)nn1
InChIInChI=1S/C15H29N3O3/c1-2-3-4-5-6-7-8-9-15(21)14(12-20)18-10-13(11-19)16-17-18/h10,14-15,19-21H,2-9,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyDBCLOJCBKFCIKN-LSDHHAIUSA-N
XLogP1.81
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[4-(hydroxymethyl)triazol-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-Decyl-3-methyltriazol-1-ium-4-yl)methanol acetate
CID 137632593
(1-Decyl-3-propyltriazol-1-ium-4-yl)methanol acetate
CID 137642127
(1-Decyl-3-propyltriazol-1-ium-4-yl)methanol bromide
CID 137650365
(2S,3S,4R)-2-(4-butyltriazol-1-yl)octadecane-1,3,4-triol
CID 23661719
(1-Octyltriazol-4-yl)methanol
CID 62401462
(2S,3S,4R)-2-(4-propyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441981
(2S,3S,4R)-2-(4-hexyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441982
(2S,3S,4R)-2-(4-tridecyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441983
(2S,3S,4R)-2-(4-tetracosyltriazol-1-yl)octadecane-1,3,4-triol
CID 44441984
(1-Decyltriazol-4-yl)methanol
CID 62402210
12-[4-(Hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate
CID 122187950
(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol
CID 127051379

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol?
The IUPAC name of (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol (CID 127049462) is (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol is CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CO)nn1.
What is the InChIKey of (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol?
The InChIKey is DBCLOJCBKFCIKN-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-2-3-4-5-6-7-8-9-15(21)14(12-20)18-10-13(11-19)16-17-18/h10,14-15,19-21H,2-9,11-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol?
(2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol has a molecular weight of 299.42 g/mol, XLogP of 1.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-(hydroxymethyl)triazol-1-yl]dodecane-1,3-diol is sourced from PubChem (CID 127049462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).