3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

C20H19N3OS2 — CID 57475319

IUPAC3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1-c1cc2ccccc2s1
InChIInChI=1S/C20H19N3OS2/c1-3-23-19(18-12-15-6-4-5-7-17(15)26-18)21-22-20(23)25-13-14-8-10-16(24-2)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyMMOJEUZXXNJMSE-UHFFFAOYSA-N
MW381.53 g/mol
LogP5.48
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 57475319) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID57475319
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1-c1cc2ccccc2s1
InChIInChI=1S/C20H19N3OS2/c1-3-23-19(18-12-15-6-4-5-7-17(15)26-18)21-22-20(23)25-13-14-8-10-16(24-2)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyMMOJEUZXXNJMSE-UHFFFAOYSA-N
XLogP5.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
4-[4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
CID 57456496
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
methyl 4-[[4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464260
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475370

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 57475319) is 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(OC)cc2)nnc1-c1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is MMOJEUZXXNJMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-3-23-19(18-12-15-6-4-5-7-17(15)26-18)21-22-20(23)25-13-14-8-10-16(24-2)11-9-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 381.53 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).