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

C16H15N7O2S — CID 2126238

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2n1
InChIInChI=1S/C16H15N7O2S/c1-8-5-9(2)23-14(17-8)21-22-16(23)26-7-13(24)18-10-3-4-11-12(6-10)20-15(25)19-11/h3-6H,7H2,1-2H3,(H,18,24)(H2,19,20,25)
InChIKeyHWMGDEZGUZRLGZ-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.64
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 2126238) has the molecular formula C16H15N7O2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
PubChem CID2126238
Molecular FormulaC16H15N7O2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2n1
InChIInChI=1S/C16H15N7O2S/c1-8-5-9(2)23-14(17-8)21-22-16(23)26-7-13(24)18-10-3-4-11-12(6-10)20-15(25)19-11/h3-6H,7H2,1-2H3,(H,18,24)(H2,19,20,25)
InChIKeyHWMGDEZGUZRLGZ-UHFFFAOYSA-N
XLogP1.64
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7558837
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7558754
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2570978
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2408907
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 18203573
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7558826
N-carbamoyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906944
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2085616
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 24683799
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 7907006
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 7940407
N'-acetyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetohydrazide
CID 7940292

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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 2126238) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is Cc1cc(C)n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The InChIKey is HWMGDEZGUZRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2S/c1-8-5-9(2)23-14(17-8)21-22-16(23)26-7-13(24)18-10-3-4-11-12(6-10)20-15(25)19-11/h3-6H,7H2,1-2H3,(H,18,24)(H2,19,20,25).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 369.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 2126238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).