5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine

C12H12N4S2 — CID 718021

IUPAC5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCc3cccs3)nnc2n1
InChIInChI=1S/C12H12N4S2/c1-8-6-9(2)16-11(13-8)14-15-12(16)18-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3
InChIKeyHXXKAXYNAXIYQG-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.09
Rot. Bonds3

About 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine

5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 718021) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID718021
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(SCc3cccs3)nnc2n1
InChIInChI=1S/C12H12N4S2/c1-8-6-9(2)16-11(13-8)14-15-12(16)18-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3
InChIKeyHXXKAXYNAXIYQG-UHFFFAOYSA-N
XLogP3.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-1-(2-thienyl)ethanone
CID 1253213
3-Methylsulfanyl-6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531835
3-(Ethylthio)-6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531836
2-Methylsulfanyl-7-thiophen-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 2819378
7-(2-Thienyl)[1,2,4]triazolo[4,3-a]pyrimidine
CID 2814244
5,7-Dimethyl-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 42631941
7-[(Z)-2-(2-thienyl)ethenyl]-2-[(3,4,4-trifluoro-3-butenyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidine
CID 16413471
2-(Methylsulfanyl)-4-(1-pyrrolidinyl)thieno[3,2-d]pyrimidine
CID 1481008
2-Ethylsulfanyl-4,7-dithiophen-2-ylpyrazolo[1,5-a][1,3,5]triazine
CID 102460580
2-Methylsulfanyl-4,6-dithiophen-2-ylpyrimidine
CID 15658303
7-(2-Thiophen-2-ylethenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4341845
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 78840261

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 718021) is 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1cc(C)n2c(SCc3cccs3)nnc2n1.
What is the InChIKey of 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is HXXKAXYNAXIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c1-8-6-9(2)16-11(13-8)14-15-12(16)18-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3.
What are the key properties of 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 276.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 718021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).