2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

C15H14N6O4S — CID 86261888

IUPAC2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1c(C)n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2[nH]c1=O
InChIInChI=1S/C15H14N6O4S/c1-8-9(2)20-14(17-13(8)23)18-19-15(20)26-7-12(22)16-10-3-5-11(6-4-10)21(24)25/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,23)
InChIKeyTZPKAJIGBVOSKU-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.67
Rot. Bonds5

About 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 86261888) has the molecular formula C15H14N6O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID86261888
Molecular FormulaC15H14N6O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1c(C)n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2[nH]c1=O
InChIInChI=1S/C15H14N6O4S/c1-8-9(2)20-14(17-13(8)23)18-19-15(20)26-7-12(22)16-10-3-5-11(6-4-10)21(24)25/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,23)
InChIKeyTZPKAJIGBVOSKU-UHFFFAOYSA-N
XLogP1.67
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135831742
N-(4-fluorophenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192044
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3137402
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3140945
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41160341
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3877678
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180
N-(4-acetamidophenyl)-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135870190
N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637262
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 35639470
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3616522

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 86261888) is 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1c(C)n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2[nH]c1=O.
What is the InChIKey of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is TZPKAJIGBVOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4S/c1-8-9(2)20-14(17-13(8)23)18-19-15(20)26-7-12(22)16-10-3-5-11(6-4-10)21(24)25/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,23).
What are the key properties of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 374.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 86261888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).