N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C17H18N6O4S — CID 55737673

IUPACN-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nc(C)c(C)c(C)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N6O4S/c1-9-10(2)18-16-20-17(21-22(16)11(9)3)28-8-15(24)19-13-6-5-12(27-4)7-14(13)23(25)26/h5-7H,8H2,1-4H3,(H,19,24)
InChIKeyMZRYNGHTEPJVHU-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.70
Rot. Bonds6

About N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 55737673) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID55737673
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nc(C)c(C)c(C)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N6O4S/c1-9-10(2)18-16-20-17(21-22(16)11(9)3)28-8-15(24)19-13-6-5-12(27-4)7-14(13)23(25)26/h5-7H,8H2,1-4H3,(H,19,24)
InChIKeyMZRYNGHTEPJVHU-UHFFFAOYSA-N
XLogP2.70
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737705
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 60519668
N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
CID 19581182
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7492264
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31661678
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 55737673) is N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3nc(C)c(C)c(C)n3n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MZRYNGHTEPJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-9-10(2)18-16-20-17(21-22(16)11(9)3)28-8-15(24)19-13-6-5-12(27-4)7-14(13)23(25)26/h5-7H,8H2,1-4H3,(H,19,24).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 55737673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).