4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one

C15H13N3O2S2 — CID 17448872

IUPAC4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)c1cccs1
InChIInChI=1S/C15H13N3O2S2/c19-12(13-7-4-8-21-13)10-22-15-17-16-14(20)18(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,20)
InChIKeyGUORPCJVABHBEE-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.66
Rot. Bonds6

About 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 17448872) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID17448872
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)c1cccs1
InChIInChI=1S/C15H13N3O2S2/c19-12(13-7-4-8-21-13)10-22-15-17-16-14(20)18(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,20)
InChIKeyGUORPCJVABHBEE-UHFFFAOYSA-N
XLogP2.66
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 17448872) is 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)c1cccs1.
What is the InChIKey of 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is GUORPCJVABHBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c19-12(13-7-4-8-21-13)10-22-15-17-16-14(20)18(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,20).
What are the key properties of 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 331.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17448872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).