4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one

C9H11N3OS — CID 86797131

IUPAC4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCc2cccs2)c1=O
InChIInChI=1S/C9H11N3OS/c1-11-7-10-12(9(11)13)5-4-8-3-2-6-14-8/h2-3,6-7H,4-5H2,1H3
InChIKeyXPTUXMWFUBEFMB-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.89
Rot. Bonds3

About 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one

4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one (PubChem CID 86797131) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one
PubChem CID86797131
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCc2cccs2)c1=O
InChIInChI=1S/C9H11N3OS/c1-11-7-10-12(9(11)13)5-4-8-3-2-6-14-8/h2-3,6-7H,4-5H2,1H3
InChIKeyXPTUXMWFUBEFMB-UHFFFAOYSA-N
XLogP0.89
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(2-thiophen-2-ylethyl)imidazol-2-one
CID 116624291
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 97245769
5-(furan-2-yl)-3-(2-thiophen-2-ylethyl)-1,3,4-oxadiazol-2-one
CID 75446474
6-chloro-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114582136
1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694
5-[2-(methylamino)ethylamino]-2-(2-thiophen-2-ylethyl)pyridazin-3-one
CID 103223605
5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63775016
5,6-dichloro-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114583003
5-(2-aminoethoxy)-2-(2-thiophen-2-ylethyl)pyridazin-3-one
CID 103222731
4-methyl-1-(2-thiophen-2-ylethyl)piperidine-2,6-dione
CID 13455297
1-methyl-3-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 82077522
1-[1-(2-thiophen-2-ylethyl)pyrrol-2-yl]ethanone
CID 79106807

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one (CID 86797131) is 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one is Cn1cnn(CCc2cccs2)c1=O.
What is the InChIKey of 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is XPTUXMWFUBEFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-11-7-10-12(9(11)13)5-4-8-3-2-6-14-8/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one?
4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 209.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 86797131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).