(2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol

C15H20ClN3O2 — CID 5270465

IUPAC(2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SMILESCC(C)(C)[C@](O)(COc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3/t15-/m1/s1
InChIKeyOCQPZTCGZAFWSG-OAHLLOKOSA-N
MW309.80 g/mol
LogP2.79
Rot. Bonds5

About (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol

(2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol (PubChem CID 5270465) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
PubChem CID5270465
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name(2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SMILESCC(C)(C)[C@](O)(COc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3/t15-/m1/s1
InChIKeyOCQPZTCGZAFWSG-OAHLLOKOSA-N
XLogP2.79
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol 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 (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The IUPAC name of (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol (CID 5270465) is (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol.
What is the SMILES notation for (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The canonical SMILES for (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol is CC(C)(C)[C@](O)(COc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The InChIKey is OCQPZTCGZAFWSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
(2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol has a molecular weight of 309.80 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol is sourced from PubChem (CID 5270465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).