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

C13H15N7OS2 — CID 24792315

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc3nc(C)cc(C)n23)s1
InChIInChI=1S/C13H15N7OS2/c1-4-10-16-18-12(23-10)15-9(21)6-22-13-19-17-11-14-7(2)5-8(3)20(11)13/h5H,4,6H2,1-3H3,(H,15,18,21)
InChIKeyJZDJPSJSHGCDRV-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.89
Rot. Bonds5

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 24792315) has the molecular formula C13H15N7OS2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID24792315
Molecular FormulaC13H15N7OS2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc3nc(C)cc(C)n23)s1
InChIInChI=1S/C13H15N7OS2/c1-4-10-16-18-12(23-10)15-9(21)6-22-13-19-17-11-14-7(2)5-8(3)20(11)13/h5H,4,6H2,1-3H3,(H,15,18,21)
InChIKeyJZDJPSJSHGCDRV-UHFFFAOYSA-N
XLogP1.89
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648912
2-({[5-(Butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818169
5,7-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2107464
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2466243
2-({[5-(Sec-butylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 5063856
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2088461
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2059454
2-Butan-2-ylsulfanyl-5-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 24850900
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8002410
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2118862
5,7-dimethyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2439271
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587139

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 24792315) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc3nc(C)cc(C)n23)s1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is JZDJPSJSHGCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7OS2/c1-4-10-16-18-12(23-10)15-9(21)6-22-13-19-17-11-14-7(2)5-8(3)20(11)13/h5H,4,6H2,1-3H3,(H,15,18,21).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 349.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 24792315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).