3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H19N3O2S — CID 2086716

IUPAC3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(CC)cc2)n[nH]c1=O
InChIInChI=1S/C15H19N3O2S/c1-3-9-18-14(20)16-17-15(18)21-10-13(19)12-7-5-11(4-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)
InChIKeyXBQBYYGWGVDZON-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.52
Rot. Bonds7

About 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2086716) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2086716
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(CC)cc2)n[nH]c1=O
InChIInChI=1S/C15H19N3O2S/c1-3-9-18-14(20)16-17-15(18)21-10-13(19)12-7-5-11(4-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)
InChIKeyXBQBYYGWGVDZON-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 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2086716) is 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2ccc(CC)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is XBQBYYGWGVDZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-9-18-14(20)16-17-15(18)21-10-13(19)12-7-5-11(4-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,20).
What are the key properties of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-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 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).