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

C16H21N3O2S — CID 2083544

IUPAC3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)c(C)cc2C)n[nH]c1=O
InChIInChI=1S/C16H21N3O2S/c1-5-6-19-15(21)17-18-16(19)22-9-14(20)13-8-11(3)10(2)7-12(13)4/h7-8H,5-6,9H2,1-4H3,(H,17,21)
InChIKeyAZVGNKSERRKTNL-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.88
Rot. Bonds6

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

3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2083544) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2083544
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)c(C)cc2C)n[nH]c1=O
InChIInChI=1S/C16H21N3O2S/c1-5-6-19-15(21)17-18-16(19)22-9-14(20)13-8-11(3)10(2)7-12(13)4/h7-8H,5-6,9H2,1-4H3,(H,17,21)
InChIKeyAZVGNKSERRKTNL-UHFFFAOYSA-N
XLogP2.88
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2086716
4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2814644
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2086702
4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2128809
3-(2-oxo-1,2-diphenylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16254043
4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17408394
2-[2-[(4-Ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
CID 20722700
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650356
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 7445839
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456034
4-butyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8438471
4-butyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8438726

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2083544) is 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cc(C)c(C)cc2C)n[nH]c1=O.
What is the InChIKey of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is AZVGNKSERRKTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-5-6-19-15(21)17-18-16(19)22-9-14(20)13-8-11(3)10(2)7-12(13)4/h7-8H,5-6,9H2,1-4H3,(H,17,21).
What are the key properties of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 319.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2083544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).