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

C21H17N5O3 — CID 3797174

IUPAC4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C21H17N5O3/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/h1-10,13H,11-12H2,(H,28,29)(H,23,25,27)
InChIKeyTYYZMSIQRPQFPP-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.26
Rot. Bonds6

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

4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid (PubChem CID 3797174) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
PubChem CID3797174
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C21H17N5O3/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/h1-10,13H,11-12H2,(H,28,29)(H,23,25,27)
InChIKeyTYYZMSIQRPQFPP-UHFFFAOYSA-N
XLogP3.26
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid (CID 3797174) is 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1.
What is the InChIKey of 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is TYYZMSIQRPQFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/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/h1-10,13H,11-12H2,(H,28,29)(H,23,25,27).
What are the key properties of 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 387.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3797174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).