4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one

C15H19N3O2S — CID 60626306

IUPAC4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC)cc1
InChIInChI=1S/C15H19N3O2S/c1-3-5-11-6-8-12(9-7-11)13(19)10-21-15-17-16-14(20)18(15)4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20)
InChIKeyUWYNOMBRBAAVFE-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.52
Rot. Bonds7

About 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60626306) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60626306
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC)cc1
InChIInChI=1S/C15H19N3O2S/c1-3-5-11-6-8-12(9-7-11)13(19)10-21-15-17-16-14(20)18(15)4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20)
InChIKeyUWYNOMBRBAAVFE-UHFFFAOYSA-N
XLogP2.52
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 60626306) is 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC)cc1.
What is the InChIKey of 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is UWYNOMBRBAAVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-5-11-6-8-12(9-7-11)13(19)10-21-15-17-16-14(20)18(15)4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20).
What are the key properties of 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 305.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).