2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C9H11N5OS — CID 1086629

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(N)=O)nnc2n1
InChIInChI=1S/C9H11N5OS/c1-5-3-6(2)14-8(11-5)12-13-9(14)16-4-7(10)15/h3H,4H2,1-2H3,(H2,10,15)
InChIKeyCFEPFZGGAPXFMZ-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.32
Rot. Bonds3

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 1086629) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID1086629
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(N)=O)nnc2n1
InChIInChI=1S/C9H11N5OS/c1-5-3-6(2)14-8(11-5)12-13-9(14)16-4-7(10)15/h3H,4H2,1-2H3,(H2,10,15)
InChIKeyCFEPFZGGAPXFMZ-UHFFFAOYSA-N
XLogP0.32
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide, N-cyclohexyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 719034
2-[(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanol
CID 1905158
N-(Cyclopentylideneamino)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-acetamide
CID 696369
N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1457998
2-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 24792315
3-Butylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 650122
Acetic acid, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-, methyl ester
CID 713782
Acetic acid, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-, ethyl ester
CID 714429
2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 899467
2-(Allylsulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818173
Acetonitrile, (5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 2057157
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetamide
CID 840853

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 1086629) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(N)=O)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is CFEPFZGGAPXFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-5-3-6(2)14-8(11-5)12-13-9(14)16-4-7(10)15/h3H,4H2,1-2H3,(H2,10,15).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 237.29 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1086629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).