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

C16H17N3OS2 — CID 931924

IUPAC4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1cccs1
InChIInChI=1S/C16H17N3OS2/c1-3-19-15(14-8-5-9-21-14)17-18-16(19)22-11-12-6-4-7-13(10-12)20-2/h4-10H,3,11H2,1-2H3
InChIKeyLLCHDQYLOSQAPS-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.33
Rot. Bonds6

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

4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 931924) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID931924
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1cccs1
InChIInChI=1S/C16H17N3OS2/c1-3-19-15(14-8-5-9-21-14)17-18-16(19)22-11-12-6-4-7-13(10-12)20-2/h4-10H,3,11H2,1-2H3
InChIKeyLLCHDQYLOSQAPS-UHFFFAOYSA-N
XLogP4.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 931924) is 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is CCn1c(SCc2cccc(OC)c2)nnc1-c1cccs1.
What is the InChIKey of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is LLCHDQYLOSQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-3-19-15(14-8-5-9-21-14)17-18-16(19)22-11-12-6-4-7-13(10-12)20-2/h4-10H,3,11H2,1-2H3.
What are the key properties of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 331.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 931924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).