ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

C14H16N4O2 — CID 136660737

IUPACethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCC.Cc1ccccc1C1C(=O)Nc2ncnn2C1=O
InChIInChI=1S/C12H10N4O2.C2H6/c1-7-4-2-3-5-8(7)9-10(17)15-12-13-6-14-16(12)11(9)18;1-2/h2-6,9H,1H3,(H,13,14,15,17);1-2H3
InChIKeyMGECCMQFHZRHOB-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.99
Rot. Bonds1

About ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (PubChem CID 136660737) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Nameethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
PubChem CID136660737
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCC.Cc1ccccc1C1C(=O)Nc2ncnn2C1=O
InChIInChI=1S/C12H10N4O2.C2H6/c1-7-4-2-3-5-8(7)9-10(17)15-12-13-6-14-16(12)11(9)18;1-2/h2-6,9H,1H3,(H,13,14,15,17);1-2H3
InChIKeyMGECCMQFHZRHOB-UHFFFAOYSA-N
XLogP1.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136773890
2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136775595
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891
3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione
CID 21486134
2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
CID 79502737
3-(5,6-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-1,3-dihydroindol-2-one
CID 58584603
2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
CID 80656170
(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852499
ethyl (7R)-7-(2-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611642
(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033781
(6R,9R)-9-(2-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772308

Frequently Asked Questions

What is the IUPAC name of ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The IUPAC name of ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (CID 136660737) is ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.
What is the SMILES notation for ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The canonical SMILES for ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is CC.Cc1ccccc1C1C(=O)Nc2ncnn2C1=O.
What is the InChIKey of ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The InChIKey is MGECCMQFHZRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2.C2H6/c1-7-4-2-3-5-8(7)9-10(17)15-12-13-6-14-16(12)11(9)18;1-2/h2-6,9H,1H3,(H,13,14,15,17);1-2H3.
What are the key properties of ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione has a molecular weight of 272.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is sourced from PubChem (CID 136660737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).