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

C18H14N4O3 — CID 136915748

IUPAC(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2ccc(O)cc2)n2nc(-c3ccccc3)nc2N1
InChIInChI=1S/C18H14N4O3/c23-13-8-6-11(7-9-13)15-10-14(17(24)25)19-18-20-16(21-22(15)18)12-4-2-1-3-5-12/h1-10,15,23H,(H,24,25)(H,19,20,21)/t15-/m0/s1
InChIKeyGDVZHQZCOBGMOP-HNNXBMFYSA-N
MW334.34 g/mol
LogP2.63
Rot. Bonds3

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

(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136915748) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136915748
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2ccc(O)cc2)n2nc(-c3ccccc3)nc2N1
InChIInChI=1S/C18H14N4O3/c23-13-8-6-11(7-9-13)15-10-14(17(24)25)19-18-20-16(21-22(15)18)12-4-2-1-3-5-12/h1-10,15,23H,(H,24,25)(H,19,20,21)/t15-/m0/s1
InChIKeyGDVZHQZCOBGMOP-HNNXBMFYSA-N
XLogP2.63
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(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-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136882669
benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135593059
2-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135646714
(7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719545
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136915736
(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719522
(7S)-7-(1H-indol-3-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719503
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718
methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 178162633
(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135952455
(7R)-7-(2-methoxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135937831

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136915748) is (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@@H](c2ccc(O)cc2)n2nc(-c3ccccc3)nc2N1.
What is the InChIKey of (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is GDVZHQZCOBGMOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-13-8-6-11(7-9-13)15-10-14(17(24)25)19-18-20-16(21-22(15)18)12-4-2-1-3-5-12/h1-10,15,23H,(H,24,25)(H,19,20,21)/t15-/m0/s1.
What are the key properties of (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136915748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).