N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

C14H14N6O4 — CID 136875235

IUPACN-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@H]2Cn3ncnc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N6O4/c1-8-2-3-10(5-11(8)20(23)24)17-12(21)4-9-6-19-14(15-7-16-19)18-13(9)22/h2-3,5,7,9H,4,6H2,1H3,(H,17,21)(H,15,16,18,22)/t9-/m0/s1
InChIKeyHHBXEFDGURGWAG-VIFPVBQESA-N
MW330.30 g/mol
LogP1.09
Rot. Bonds4

About N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (PubChem CID 136875235) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
PubChem CID136875235
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@H]2Cn3ncnc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N6O4/c1-8-2-3-10(5-11(8)20(23)24)17-12(21)4-9-6-19-14(15-7-16-19)18-13(9)22/h2-3,5,7,9H,4,6H2,1H3,(H,17,21)(H,15,16,18,22)/t9-/m0/s1
InChIKeyHHBXEFDGURGWAG-VIFPVBQESA-N
XLogP1.09
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-ethoxyphenyl)-2-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 135994279
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136875205
N-(2-methyl-5-nitrophenyl)-2-[(6R)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136875334
N-(3-chloro-4-methylphenyl)-2-(5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135635991
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
CID 102610693
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 29201494
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
N-(4-methoxyphenyl)-2-[(6S)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136875244
2-[(3S)-4-ethyl-2-oxomorpholin-3-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 41281565
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 98587200
N-(4-acetamidophenyl)-2-(5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135635979

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (CID 136875235) is N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is Cc1ccc(NC(=O)C[C@H]2Cn3ncnc3NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The InChIKey is HHBXEFDGURGWAG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N6O4/c1-8-2-3-10(5-11(8)20(23)24)17-12(21)4-9-6-19-14(15-7-16-19)18-13(9)22/h2-3,5,7,9H,4,6H2,1H3,(H,17,21)(H,15,16,18,22)/t9-/m0/s1.
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide has a molecular weight of 330.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-[(6S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 136875235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).