2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C25H21N3O5S — CID 2089602

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H21N3O5S/c1-30-20-10-8-16(12-22(20)31-2)19(29)14-34-25-27-26-24(28(25)18-6-4-3-5-7-18)17-9-11-21-23(13-17)33-15-32-21/h3-13H,14-15H2,1-2H3
InChIKeyQFERKLVRAIVTKI-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.66
Rot. Bonds8

About 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 2089602) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID2089602
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H21N3O5S/c1-30-20-10-8-16(12-22(20)31-2)19(29)14-34-25-27-26-24(28(25)18-6-4-3-5-7-18)17-9-11-21-23(13-17)33-15-32-21/h3-13H,14-15H2,1-2H3
InChIKeyQFERKLVRAIVTKI-UHFFFAOYSA-N
XLogP4.66
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1278636
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 6500860
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218934
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
butyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2617927
3-(1,3-benzodioxol-5-yl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4578950
1-(azepan-1-yl)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3931610

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 2089602) is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is QFERKLVRAIVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-30-20-10-8-16(12-22(20)31-2)19(29)14-34-25-27-26-24(28(25)18-6-4-3-5-7-18)17-9-11-21-23(13-17)33-15-32-21/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 475.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 2089602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).