3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C23H22N4OS — CID 1386899

IUPAC3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H22N4OS/c1-3-28-21-12-10-20(11-13-21)27-22(18-9-6-14-24-15-18)25-26-23(27)29-16-19-8-5-4-7-17(19)2/h4-15H,3,16H2,1-2H3
InChIKeyDMMGAUKSJIZDJX-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.33
Rot. Bonds7

About 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 1386899) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID1386899
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H22N4OS/c1-3-28-21-12-10-20(11-13-21)27-22(18-9-6-14-24-15-18)25-26-23(27)29-16-19-8-5-4-7-17(19)2/h4-15H,3,16H2,1-2H3
InChIKeyDMMGAUKSJIZDJX-UHFFFAOYSA-N
XLogP5.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 1386899) is 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2cccnc2)cc1.
What is the InChIKey of 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DMMGAUKSJIZDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-28-21-12-10-20(11-13-21)27-22(18-9-6-14-24-15-18)25-26-23(27)29-16-19-8-5-4-7-17(19)2/h4-15H,3,16H2,1-2H3.
What are the key properties of 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 402.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1386899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).