7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C15H16N4O5 — CID 135419086

IUPAC7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc(OC)c(C2C=C(C(=O)O)Nc3ncnn32)cc1OC
InChIInChI=1S/C15H16N4O5/c1-22-11-6-13(24-3)12(23-2)4-8(11)10-5-9(14(20)21)18-15-16-7-17-19(10)15/h4-7,10H,1-3H3,(H,20,21)(H,16,17,18)
InChIKeyNDOHDJDJIJLDEW-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.29
Rot. Bonds5

About 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135419086) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135419086
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc(OC)c(C2C=C(C(=O)O)Nc3ncnn32)cc1OC
InChIInChI=1S/C15H16N4O5/c1-22-11-6-13(24-3)12(23-2)4-8(11)10-5-9(14(20)21)18-15-16-7-17-19(10)15/h4-7,10H,1-3H3,(H,20,21)(H,16,17,18)
InChIKeyNDOHDJDJIJLDEW-UHFFFAOYSA-N
XLogP1.29
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135419086) is 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1cc(OC)c(C2C=C(C(=O)O)Nc3ncnn32)cc1OC.
What is the InChIKey of 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is NDOHDJDJIJLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-22-11-6-13(24-3)12(23-2)4-8(11)10-5-9(14(20)21)18-15-16-7-17-19(10)15/h4-7,10H,1-3H3,(H,20,21)(H,16,17,18).
What are the key properties of 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135419086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).