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

C16H16N4O4 — CID 2792455

IUPAC4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16N4O4/c1-3-24-15(23)12-9(2)19-16-17-8-18-20(16)13(12)10-4-6-11(7-5-10)14(21)22/h4-8,13H,3H2,1-2H3,(H,21,22)(H,17,18,19)
InChIKeyLWTZMBMIRIWHJU-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.83
Rot. Bonds4

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

4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 2792455) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID2792455
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16N4O4/c1-3-24-15(23)12-9(2)19-16-17-8-18-20(16)13(12)10-4-6-11(7-5-10)14(21)22/h4-8,13H,3H2,1-2H3,(H,21,22)(H,17,18,19)
InChIKeyLWTZMBMIRIWHJU-UHFFFAOYSA-N
XLogP1.83
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 2792455) is 4-(6-ethoxycarbonyl-5-methyl-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-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is LWTZMBMIRIWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-3-24-15(23)12-9(2)19-16-17-8-18-20(16)13(12)10-4-6-11(7-5-10)14(21)22/h4-8,13H,3H2,1-2H3,(H,21,22)(H,17,18,19).
What are the key properties of 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 2792455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).