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

C13H12N4O4 — CID 135419084

IUPAC7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc(C2C=C(C(=O)O)Nc3ncnn32)ccc1O
InChIInChI=1S/C13H12N4O4/c1-21-11-4-7(2-3-10(11)18)9-5-8(12(19)20)16-13-14-6-15-17(9)13/h2-6,9,18H,1H3,(H,19,20)(H,14,15,16)
InChIKeyGMASUUHOQKXKSV-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.98
Rot. Bonds3

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

7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135419084) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135419084
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc(C2C=C(C(=O)O)Nc3ncnn32)ccc1O
InChIInChI=1S/C13H12N4O4/c1-21-11-4-7(2-3-10(11)18)9-5-8(12(19)20)16-13-14-6-15-17(9)13/h2-6,9,18H,1H3,(H,19,20)(H,14,15,16)
InChIKeyGMASUUHOQKXKSV-UHFFFAOYSA-N
XLogP0.98
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[Bis-(3-hydroxy-4-methoxyphenyl)methyl]-1H-[1,2,4]triazole
CID 24901651
4-[(4-hydroxy-3-methoxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]-2-methoxyphenol
CID 24901652
Methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3237906
Methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-5-carboxylate
CID 3240244
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
1-[7-(3-Ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4085895
7-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3817295
7-(2,4,5-Trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135419086
Methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3237680
Butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242930
Methyl 7-(4-(difluoromethoxy)-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135798665
1-[7-(4-Hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2767746

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135419084) is 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1cc(C2C=C(C(=O)O)Nc3ncnn32)ccc1O.
What is the InChIKey of 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is GMASUUHOQKXKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-11-4-7(2-3-10(11)18)9-5-8(12(19)20)16-13-14-6-15-17(9)13/h2-6,9,18H,1H3,(H,19,20)(H,14,15,16).
What are the key properties of 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).