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

C16H19N3O2S — CID 2128809

IUPAC4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C)c(C(=O)CSc2n[nH]c(=O)n2C2CC2)cc1C
InChIInChI=1S/C16H19N3O2S/c1-9-6-11(3)13(7-10(9)2)14(20)8-22-16-18-17-15(21)19(16)12-4-5-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,21)
InChIKeyOWXADRKKGKVTHW-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.81
Rot. Bonds5

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

4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2128809) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2128809
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(C)c(C(=O)CSc2n[nH]c(=O)n2C2CC2)cc1C
InChIInChI=1S/C16H19N3O2S/c1-9-6-11(3)13(7-10(9)2)14(20)8-22-16-18-17-15(21)19(16)12-4-5-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,21)
InChIKeyOWXADRKKGKVTHW-UHFFFAOYSA-N
XLogP2.81
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2083544
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2086702
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
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650356
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456034
4-butyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8438726
3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8626227
3-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8627374
3-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8628626

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 2128809) is 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1cc(C)c(C(=O)CSc2n[nH]c(=O)n2C2CC2)cc1C.
What is the InChIKey of 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is OWXADRKKGKVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-9-6-11(3)13(7-10(9)2)14(20)8-22-16-18-17-15(21)19(16)12-4-5-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,21).
What are the key properties of 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 317.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2128809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).