4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid

C21H19N5O3 — CID 3300223

IUPAC4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIInChI=1S/C21H19N5O3/c27-18(11-12-19(28)29)23-20-24-21-22-16(14-7-3-1-4-8-14)13-17(26(21)25-20)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2,(H,28,29)(H2,22,23,24,25,27)
InChIKeyVGHOBLSMDZQTJI-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.14
Rot. Bonds6

About 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid

4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid (PubChem CID 3300223) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
PubChem CID3300223
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIInChI=1S/C21H19N5O3/c27-18(11-12-19(28)29)23-20-24-21-22-16(14-7-3-1-4-8-14)13-17(26(21)25-20)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2,(H,28,29)(H2,22,23,24,25,27)
InChIKeyVGHOBLSMDZQTJI-UHFFFAOYSA-N
XLogP3.14
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Butanoic acid, 4-((4,7-dihydro-5-methyl-7-phenyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075110
5-[(5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
CID 3149397
Butanoic acid, 4-((7-(4-chlorophenyl)-4,7-dihydro-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 2903933
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 2921551
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 661898
2-(5-methyl-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 661941
2,5-Pyrrolidinedione, 1-(5,7-diphenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075111
2,5-Pyrrolidinedione, 1-(5-(4-methylphenyl)-7-phenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075113
1-[7-(4-Methylphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione
CID 2946126
4-[[5-(4-Chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 135437076
1-(5-Methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-pyrrolidine-2,5-dione
CID 135473391
N-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
CID 5116801

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid (CID 3300223) is 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2.
What is the InChIKey of 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is VGHOBLSMDZQTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-18(11-12-19(28)29)23-20-24-21-22-16(14-7-3-1-4-8-14)13-17(26(21)25-20)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2,(H,28,29)(H2,22,23,24,25,27).
What are the key properties of 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 389.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3300223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).