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

C15H16N6O4 — CID 136875334

IUPACN-(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
SMILESCc1nc2n(n1)C[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)N2
InChIInChI=1S/C15H16N6O4/c1-8-3-4-11(21(24)25)6-12(8)17-13(22)5-10-7-20-15(18-14(10)23)16-9(2)19-20/h3-4,6,10H,5,7H2,1-2H3,(H,17,22)(H,16,18,19,23)/t10-/m1/s1
InChIKeyANSRLBXCPQCPCV-SNVBAGLBSA-N
MW344.33 g/mol
LogP1.40
Rot. Bonds4

About 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

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 (PubChem CID 136875334) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID136875334
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC NameN-(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
SMILESCc1nc2n(n1)C[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)N2
InChIInChI=1S/C15H16N6O4/c1-8-3-4-11(21(24)25)6-12(8)17-13(22)5-10-7-20-15(18-14(10)23)16-9(2)19-20/h3-4,6,10H,5,7H2,1-2H3,(H,17,22)(H,16,18,19,23)/t10-/m1/s1
InChIKeyANSRLBXCPQCPCV-SNVBAGLBSA-N
XLogP1.40
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.40
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-(2-methoxyphenyl)-2-[(6S)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136875248
2-[(6R)-2-ethyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 135878636
2-[(6S)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 136875272
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
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 86261442
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CID 4508002
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
1-ethyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 121066878
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
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CID 4927083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n(n1)C[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is ANSRLBXCPQCPCV-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N6O4/c1-8-3-4-11(21(24)25)6-12(8)17-13(22)5-10-7-20-15(18-14(10)23)16-9(2)19-20/h3-4,6,10H,5,7H2,1-2H3,(H,17,22)(H,16,18,19,23)/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 344.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136875334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).