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

C12H10N4O2 — CID 136773890

IUPAC6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCc1ccc(C2C(=O)Nc3ncnn3C2=O)cc1
InChIInChI=1S/C12H10N4O2/c1-7-2-4-8(5-3-7)9-10(17)15-12-13-6-14-16(12)11(9)18/h2-6,9H,1H3,(H,13,14,15,17)
InChIKeyPHCLTJDWRSPKGP-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.96
Rot. Bonds1

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

6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (PubChem CID 136773890) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
PubChem CID136773890
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCc1ccc(C2C(=O)Nc3ncnn3C2=O)cc1
InChIInChI=1S/C12H10N4O2/c1-7-2-4-8(5-3-7)9-10(17)15-12-13-6-14-16(12)11(9)18/h2-6,9H,1H3,(H,13,14,15,17)
InChIKeyPHCLTJDWRSPKGP-UHFFFAOYSA-N
XLogP0.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.96
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

ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136660737
1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598766
6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136775594
5-(4-methylphenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948626
5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
CID 115948308
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
CID 604685
ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139218861
2-(1-chloroethyl)-5-(4-methylphenyl)-1H-pyrimidine-4,6-dione
CID 80656383
4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 4737428
5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3794493
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247
ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667750

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The IUPAC name of 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (CID 136773890) is 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The canonical SMILES for 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is Cc1ccc(C2C(=O)Nc3ncnn3C2=O)cc1.
What is the InChIKey of 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The InChIKey is PHCLTJDWRSPKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-7-2-4-8(5-3-7)9-10(17)15-12-13-6-14-16(12)11(9)18/h2-6,9H,1H3,(H,13,14,15,17).
What are the key properties of 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione has a molecular weight of 242.24 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is sourced from PubChem (CID 136773890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).