4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid

C21H18N4O4 — CID 3718857

IUPAC4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N4O4/c1-2-29-20(28)16-17(13-6-4-3-5-7-13)24-21-22-12-23-25(21)18(16)14-8-10-15(11-9-14)19(26)27/h3-12,18H,2H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyKYGQIECXFZGJHA-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.97
Rot. Bonds5

About 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid

4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 3718857) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID3718857
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N4O4/c1-2-29-20(28)16-17(13-6-4-3-5-7-13)24-21-22-12-23-25(21)18(16)14-8-10-15(11-9-14)19(26)27/h3-12,18H,2H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyKYGQIECXFZGJHA-UHFFFAOYSA-N
XLogP2.97
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid with MolForge

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Related Compounds

Ethyl 7-(3-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790884
Ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790886
Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
Ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2984741
Methyl 6-acetyl-7-[4-(methoxycarbonyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3241364
Methyl 4-(6-acetyl-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
CID 3301487
(1,1'-Biphenyl)-2-carboxylic acid, 4'-((1,5-dihydro-5-oxo-7-propyl-1,2,4-triazolo(1,5-a)pyrimidin-6-yl)methyl)-
CID 135624059
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 7-[4-(methoxycarbonyl)phenyl]-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3235977
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
4-[(4-Carboxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
CID 145710611
Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 666873

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 3718857) is 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is KYGQIECXFZGJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-2-29-20(28)16-17(13-6-4-3-5-7-13)24-21-22-12-23-25(21)18(16)14-8-10-15(11-9-14)19(26)27/h3-12,18H,2H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 390.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxycarbonyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 3718857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).