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

C24H23N3O2S — CID 42799282

IUPAC3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C24H23N3O2S/c1-17-8-4-5-9-18(17)16-30-24-26-25-23(21-10-6-7-11-22(21)29-3)27(24)19-12-14-20(28-2)15-13-19/h4-15H,16H2,1-3H3
InChIKeyWHVUBPWRKSTWBR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.55
Rot. Bonds7

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

3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 42799282) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID42799282
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccccc2OC)cc1
InChIInChI=1S/C24H23N3O2S/c1-17-8-4-5-9-18(17)16-30-24-26-25-23(21-10-6-7-11-22(21)29-3)27(24)19-12-14-20(28-2)15-13-19/h4-15H,16H2,1-3H3
InChIKeyWHVUBPWRKSTWBR-UHFFFAOYSA-N
XLogP5.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
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
6-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55478965
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30443346
1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 60542225
5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112782438
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 42799282) is 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccccc2OC)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is WHVUBPWRKSTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-17-8-4-5-9-18(17)16-30-24-26-25-23(21-10-6-7-11-22(21)29-3)27(24)19-12-14-20(28-2)15-13-19/h4-15H,16H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 417.53 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 42799282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).