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

C23H22N4O2S — CID 1390936

IUPAC3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H22N4O2S/c1-3-29-20-11-9-19(10-12-20)27-22(18-7-5-13-24-15-18)25-26-23(27)30-16-17-6-4-8-21(14-17)28-2/h4-15H,3,16H2,1-2H3
InChIKeySVXVEHBBXVFGAX-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.03
Rot. Bonds8

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

3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 1390936) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID1390936
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H22N4O2S/c1-3-29-20-11-9-19(10-12-20)27-22(18-7-5-13-24-15-18)25-26-23(27)30-16-17-6-4-8-21(14-17)28-2/h4-15H,3,16H2,1-2H3
InChIKeySVXVEHBBXVFGAX-UHFFFAOYSA-N
XLogP5.03
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 1390936) is 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SVXVEHBBXVFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-29-20-11-9-19(10-12-20)27-22(18-7-5-13-24-15-18)25-26-23(27)30-16-17-6-4-8-21(14-17)28-2/h4-15H,3,16H2,1-2H3.
What are the key properties of 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 418.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1390936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).