3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole

C25H25N3O2S — CID 42799287

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C25H25N3O2S/c1-17-9-10-18(2)19(15-17)16-31-25-27-26-24(22-7-5-6-8-23(22)30-4)28(25)20-11-13-21(29-3)14-12-20/h5-15H,16H2,1-4H3
InChIKeyGQNKGFIFJXIQTK-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.86
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole

3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 42799287) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID42799287
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C25H25N3O2S/c1-17-9-10-18(2)19(15-17)16-31-25-27-26-24(22-7-5-6-8-23(22)30-4)28(25)20-11-13-21(29-3)14-12-20/h5-15H,16H2,1-4H3
InChIKeyGQNKGFIFJXIQTK-UHFFFAOYSA-N
XLogP5.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
6-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55392523
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42798509
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143
6-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55478965
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
3-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24558171
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (CID 42799287) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccccc2OC)cc1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is GQNKGFIFJXIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-9-10-18(2)19(15-17)16-31-25-27-26-24(22-7-5-6-8-23(22)30-4)28(25)20-11-13-21(29-3)14-12-20/h5-15H,16H2,1-4H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 431.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).