3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C17H19N3OS2 — CID 134010797

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCOc1ccc(CCSc2nncn2CCc2cccs2)cc1
InChIInChI=1S/C17H19N3OS2/c1-21-15-6-4-14(5-7-15)9-12-23-17-19-18-13-20(17)10-8-16-3-2-11-22-16/h2-7,11,13H,8-10,12H2,1H3
InChIKeyKIZQAKVKAQJWMH-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.93
Rot. Bonds8

About 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 134010797) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID134010797
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCOc1ccc(CCSc2nncn2CCc2cccs2)cc1
InChIInChI=1S/C17H19N3OS2/c1-21-15-6-4-14(5-7-15)9-12-23-17-19-18-13-20(17)10-8-16-3-2-11-22-16/h2-7,11,13H,8-10,12H2,1H3
InChIKeyKIZQAKVKAQJWMH-UHFFFAOYSA-N
XLogP3.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 78763771
3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010799
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine
CID 60585762
3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 46484176
3-(4-ethylphenyl)-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24579540
5,5-dimethyl-3-[3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 154773697
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
1-butyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 134010865
2-thiophen-3-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 134010875
2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16580648

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 134010797) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is COc1ccc(CCSc2nncn2CCc2cccs2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is KIZQAKVKAQJWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-21-15-6-4-14(5-7-15)9-12-23-17-19-18-13-20(17)10-8-16-3-2-11-22-16/h2-7,11,13H,8-10,12H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 345.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 134010797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).