1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole

C22H25N3O2 — CID 95134594

IUPAC1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole
SMILESCc1ccc(-n2nc(CCc3ccccc3)nc2[C@@H]2COCCO2)cc1C
InChIInChI=1S/C22H25N3O2/c1-16-8-10-19(14-17(16)2)25-22(20-15-26-12-13-27-20)23-21(24-25)11-9-18-6-4-3-5-7-18/h3-8,10,14,20H,9,11-13,15H2,1-2H3/t20-/m0/s1
InChIKeyKPMYPMHJILYKQE-FQEVSTJZSA-N
MW363.46 g/mol
LogP3.76
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole

1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole (PubChem CID 95134594) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole
PubChem CID95134594
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole
SMILESCc1ccc(-n2nc(CCc3ccccc3)nc2[C@@H]2COCCO2)cc1C
InChIInChI=1S/C22H25N3O2/c1-16-8-10-19(14-17(16)2)25-22(20-15-26-12-13-27-20)23-21(24-25)11-9-18-6-4-3-5-7-18/h3-8,10,14,20H,9,11-13,15H2,1-2H3/t20-/m0/s1
InChIKeyKPMYPMHJILYKQE-FQEVSTJZSA-N
XLogP3.76
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole 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 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole (CID 95134594) is 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole is Cc1ccc(-n2nc(CCc3ccccc3)nc2[C@@H]2COCCO2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is KPMYPMHJILYKQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-8-10-19(14-17(16)2)25-22(20-15-26-12-13-27-20)23-21(24-25)11-9-18-6-4-3-5-7-18/h3-8,10,14,20H,9,11-13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole?
1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 363.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-[(2R)-1,4-dioxan-2-yl]-3-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 95134594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).