3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole

C23H21N3O2S — CID 7149439

IUPAC3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1OC
InChIInChI=1S/C23H21N3O2S/c1-27-20-14-13-19(15-21(20)28-2)26-22(18-11-7-4-8-12-18)24-25-23(26)29-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3
InChIKeyUOVAXPYWJSFMSP-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.24
Rot. Bonds7

About 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole

3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole (PubChem CID 7149439) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
PubChem CID7149439
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1OC
InChIInChI=1S/C23H21N3O2S/c1-27-20-14-13-19(15-21(20)28-2)26-22(18-11-7-4-8-12-18)24-25-23(26)29-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3
InChIKeyUOVAXPYWJSFMSP-UHFFFAOYSA-N
XLogP5.24
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841206
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4983426
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4686264
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2606719
4-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112775523
3-(2,5-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605894
4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide
CID 5311959
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089840

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole (CID 7149439) is 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole is COc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1OC.
What is the InChIKey of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is UOVAXPYWJSFMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-27-20-14-13-19(15-21(20)28-2)26-22(18-11-7-4-8-12-18)24-25-23(26)29-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole?
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 403.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 7149439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).