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

C21H18ClN5O3 — CID 3267309

IUPAC4-[[5-(4-chlorophenyl)-7-phenyl-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(c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H18ClN5O3/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-21(23-16)25-20(26-27)24-18(28)10-11-19(29)30/h1-9,12,17H,10-11H2,(H,29,30)(H2,23,24,25,26,28)
InChIKeyCPIYMYCVLKAFBT-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.79
Rot. Bonds6

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

4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 3267309) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
PubChem CID3267309
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name4-[[5-(4-chlorophenyl)-7-phenyl-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(c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H18ClN5O3/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-21(23-16)25-20(26-27)24-18(28)10-11-19(29)30/h1-9,12,17H,10-11H2,(H,29,30)(H2,23,24,25,26,28)
InChIKeyCPIYMYCVLKAFBT-UHFFFAOYSA-N
XLogP3.79
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (CID 3267309) is 4-[[5-(4-chlorophenyl)-7-phenyl-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-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-7-phenyl-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(c1ccc(Cl)cc1)N2.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CPIYMYCVLKAFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-21(23-16)25-20(26-27)24-18(28)10-11-19(29)30/h1-9,12,17H,10-11H2,(H,29,30)(H2,23,24,25,26,28).
What are the key properties of 4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 423.86 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3267309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).