7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C13H11BrN4O2 — CID 135647289

IUPAC7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C2C=C(C(=O)O)Nc3ncnn32)cc1Br
InChIInChI=1S/C13H11BrN4O2/c1-7-2-3-8(4-9(7)14)11-5-10(12(19)20)17-13-15-6-16-18(11)13/h2-6,11H,1H3,(H,19,20)(H,15,16,17)
InChIKeyUGTVBEBBMKDYAX-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.33
Rot. Bonds2

About 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135647289) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135647289
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C2C=C(C(=O)O)Nc3ncnn32)cc1Br
InChIInChI=1S/C13H11BrN4O2/c1-7-2-3-8(4-9(7)14)11-5-10(12(19)20)17-13-15-6-16-18(11)13/h2-6,11H,1H3,(H,19,20)(H,15,16,17)
InChIKeyUGTVBEBBMKDYAX-UHFFFAOYSA-N
XLogP2.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136813893
(7S)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899092
(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136915752
(7R)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136675995
(7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136832305
(7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136882532
(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899097
(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668425
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736404
(7S)-7-(2-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719822
(7S)-7-(3,4-dihydroxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136676014
(7S)-7-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763714

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135647289) is 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1ccc(C2C=C(C(=O)O)Nc3ncnn32)cc1Br.
What is the InChIKey of 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is UGTVBEBBMKDYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-7-2-3-8(4-9(7)14)11-5-10(12(19)20)17-13-15-6-16-18(11)13/h2-6,11H,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135647289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).