3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol

C12H23N3O3 — CID 145030777

IUPAC3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol
SMILESCC(C)(O)O.Cc1nnn(C2CCC(O)C2)c1C
InChIInChI=1S/C9H15N3O.C3H8O2/c1-6-7(2)12(11-10-6)8-3-4-9(13)5-8;1-3(2,4)5/h8-9,13H,3-5H2,1-2H3;4-5H,1-2H3
InChIKeyLHESIVOAACAYFY-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.69
Rot. Bonds1

About 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol

3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol (PubChem CID 145030777) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol.

Molecular Properties

Compound Name3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol
PubChem CID145030777
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol
SMILESCC(C)(O)O.Cc1nnn(C2CCC(O)C2)c1C
InChIInChI=1S/C9H15N3O.C3H8O2/c1-6-7(2)12(11-10-6)8-3-4-9(13)5-8;1-3(2,4)5/h8-9,13H,3-5H2,1-2H3;4-5H,1-2H3
InChIKeyLHESIVOAACAYFY-UHFFFAOYSA-N
XLogP0.69
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol?
The IUPAC name of 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol (CID 145030777) is 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol.
What is the SMILES notation for 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol?
The canonical SMILES for 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol is CC(C)(O)O.Cc1nnn(C2CCC(O)C2)c1C.
What is the InChIKey of 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol?
The InChIKey is LHESIVOAACAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.C3H8O2/c1-6-7(2)12(11-10-6)8-3-4-9(13)5-8;1-3(2,4)5/h8-9,13H,3-5H2,1-2H3;4-5H,1-2H3.
What are the key properties of 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol?
3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol has a molecular weight of 257.33 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyltriazol-1-yl)cyclopentan-1-ol;propane-2,2-diol is sourced from PubChem (CID 145030777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).