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

C13H11ClN4O3 — CID 136775594

IUPAC6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCCOc1nc2n(n1)C(=O)C(c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C13H11ClN4O3/c1-2-21-13-16-12-15-10(19)9(11(20)18(12)17-13)7-3-5-8(14)6-4-7/h3-6,9H,2H2,1H3,(H,15,16,17,19)
InChIKeyLDUKHINNXJLQHT-UHFFFAOYSA-N
MW306.71 g/mol
LogP1.71
Rot. Bonds3

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

6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (PubChem CID 136775594) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
PubChem CID136775594
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCCOc1nc2n(n1)C(=O)C(c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C13H11ClN4O3/c1-2-21-13-16-12-15-10(19)9(11(20)18(12)17-13)7-3-5-8(14)6-4-7/h3-6,9H,2H2,1H3,(H,15,16,17,19)
InChIKeyLDUKHINNXJLQHT-UHFFFAOYSA-N
XLogP1.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136775595
6-ethyl-2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136773998
5-(4-chlorophenyl)-1-(2-methoxypropyl)-1,3-diazinane-2,4,6-trione
CID 102702116
6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136773890
6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 137004062
5-(4-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 106222259
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829616
5-(4-chlorophenyl)-6-ethyl-2-imino-5H-pyrimidin-4-one
CID 165155709
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504213
ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139218843
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The IUPAC name of 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (CID 136775594) is 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is CCOc1nc2n(n1)C(=O)C(c1ccc(Cl)cc1)C(=O)N2.
What is the InChIKey of 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The InChIKey is LDUKHINNXJLQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-2-21-13-16-12-15-10(19)9(11(20)18(12)17-13)7-3-5-8(14)6-4-7/h3-6,9H,2H2,1H3,(H,15,16,17,19).
What are the key properties of 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione has a molecular weight of 306.71 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is sourced from PubChem (CID 136775594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).