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

C22H20N4OS — CID 4014314

IUPAC4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N4OS/c1-2-27-20-10-8-19(9-11-20)26-21(18-12-14-23-15-13-18)24-25-22(26)28-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3
InChIKeyIBYJUSYDGYBQOF-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.02
Rot. Bonds7

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

4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 4014314) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID4014314
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N4OS/c1-2-27-20-10-8-19(9-11-20)26-21(18-12-14-23-15-13-18)24-25-22(26)28-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3
InChIKeyIBYJUSYDGYBQOF-UHFFFAOYSA-N
XLogP5.02
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 38872518
4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 112783979
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 40559953
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
N-(2-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4276020
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 112783975
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine (CID 4014314) is 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine is CCOc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is IBYJUSYDGYBQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-2-27-20-10-8-19(9-11-20)26-21(18-12-14-23-15-13-18)24-25-22(26)28-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3.
What are the key properties of 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 388.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 4014314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).