N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C18H20N6O3S — CID 135732029

IUPACN-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n12
InChIInChI=1S/C18H20N6O3S/c1-3-5-14-9-15(26)21-17-22-23-18(24(14)17)28-10-16(27)20-13-7-4-6-12(8-13)19-11(2)25/h4,6-9H,3,5,10H2,1-2H3,(H,19,25)(H,20,27)(H,21,22,26)
InChIKeyBSWCVGJMIOWNEP-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.06
Rot. Bonds7

About N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135732029) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135732029
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n12
InChIInChI=1S/C18H20N6O3S/c1-3-5-14-9-15(26)21-17-22-23-18(24(14)17)28-10-16(27)20-13-7-4-6-12(8-13)19-11(2)25/h4,6-9H,3,5,10H2,1-2H3,(H,19,25)(H,20,27)(H,21,22,26)
InChIKeyBSWCVGJMIOWNEP-UHFFFAOYSA-N
XLogP2.06
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-Amino-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 859409
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155109
6-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4148196
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 4531633
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
2-({7-Oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135436992
Acetamide, 2-(5-amino-2-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-N-phenyl-
CID 715162
6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3544434
N-(2,4-difluorophenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436956

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135732029) is N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n12.
What is the InChIKey of N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is BSWCVGJMIOWNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-5-14-9-15(26)21-17-22-23-18(24(14)17)28-10-16(27)20-13-7-4-6-12(8-13)19-11(2)25/h4,6-9H,3,5,10H2,1-2H3,(H,19,25)(H,20,27)(H,21,22,26).
What are the key properties of N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135732029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).