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

C13H12N4O4 — CID 136813893

IUPAC(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc([C@@H]2C=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)/t9-/m0/s1
InChIKeyGMASUUHOQKXKSV-VIFPVBQESA-N
MW288.26 g/mol
LogP0.98
Rot. Bonds3

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

(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136813893) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136813893
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1cc([C@@H]2C=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)/t9-/m0/s1
InChIKeyGMASUUHOQKXKSV-VIFPVBQESA-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

(7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136882532
7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647289
(7R)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136675995
(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-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136832305
methyl (7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136892968
2-ethoxy-4-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136678633
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814
(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899097
(7S)-7-(2-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719822
7-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647299

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136813893) is (7S)-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 (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1cc([C@@H]2C=C(C(=O)O)Nc3ncnn32)ccc1O.
What is the InChIKey of (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is GMASUUHOQKXKSV-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-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 (7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).