1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C23H23N3O3S — CID 74710649

IUPAC1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C23H23N3O3S/c1-16-8-6-9-17(2)21(16)29-14-19(27)15-30-23-25-24-22(20-12-7-13-28-20)26(23)18-10-4-3-5-11-18/h3-13,19,27H,14-15H2,1-2H3
InChIKeyKBXJSNGVMRWHBX-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.68
Rot. Bonds8

About 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 74710649) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID74710649
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C23H23N3O3S/c1-16-8-6-9-17(2)21(16)29-14-19(27)15-30-23-25-24-22(20-12-7-13-28-20)26(23)18-10-4-3-5-11-18/h3-13,19,27H,14-15H2,1-2H3
InChIKeyKBXJSNGVMRWHBX-UHFFFAOYSA-N
XLogP4.68
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 16566054
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
(2R)-1-(2,6-dimethylphenoxy)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 94799880
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 2409315
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014707

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 74710649) is 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is Cc1cccc(C)c1OCC(O)CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is KBXJSNGVMRWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16-8-6-9-17(2)21(16)29-14-19(27)15-30-23-25-24-22(20-12-7-13-28-20)26(23)18-10-4-3-5-11-18/h3-13,19,27H,14-15H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 421.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 74710649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).