4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid

C15H13N5O3 — CID 707944

IUPAC4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1
InChIInChI=1S/C15H13N5O3/c21-12(6-7-13(22)23)17-14-18-15-16-9-8-11(20(15)19-14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,22,23)(H,17,19,21)
InChIKeyKFLNDMRMKYBKRJ-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.59
Rot. Bonds5

About 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid

4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid (PubChem CID 707944) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid
PubChem CID707944
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1
InChIInChI=1S/C15H13N5O3/c21-12(6-7-13(22)23)17-14-18-15-16-9-8-11(20(15)19-14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,22,23)(H,17,19,21)
InChIKeyKFLNDMRMKYBKRJ-UHFFFAOYSA-N
XLogP1.59
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid (CID 707944) is 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid is O=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1.
What is the InChIKey of 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid?
The InChIKey is KFLNDMRMKYBKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c21-12(6-7-13(22)23)17-14-18-15-16-9-8-11(20(15)19-14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,22,23)(H,17,19,21).
What are the key properties of 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid?
4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 707944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).