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

C25H23N3O2S — CID 53457619

IUPAC3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H23N3O2S/c1-29-22-16-15-20(18-23(22)30-2)24-26-27-25(28(24)21-13-7-4-8-14-21)31-17-9-12-19-10-5-3-6-11-19/h3-16,18H,17H2,1-2H3
InChIKeyRENKLZJYWGUIGN-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.76
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 53457619) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID53457619
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H23N3O2S/c1-29-22-16-15-20(18-23(22)30-2)24-26-27-25(28(24)21-13-7-4-8-14-21)31-17-9-12-19-10-5-3-6-11-19/h3-16,18H,17H2,1-2H3
InChIKeyRENKLZJYWGUIGN-UHFFFAOYSA-N
XLogP5.76
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2482003
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 5156896
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6878729
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6865402
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2216249
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 2963319
4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
CID 2959733
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 46267518

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (CID 53457619) is 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCC=Cc3ccccc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is RENKLZJYWGUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-29-22-16-15-20(18-23(22)30-2)24-26-27-25(28(24)21-13-7-4-8-14-21)31-17-9-12-19-10-5-3-6-11-19/h3-16,18H,17H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 429.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 53457619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).