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

C17H19N5O3 — CID 3149397

IUPAC5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIInChI=1S/C17H19N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,24,25)(H2,18,19,20,21,23)
InChIKeyPZYITIWETOZXIX-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.39
Rot. Bonds6

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

5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid (PubChem CID 3149397) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
PubChem CID3149397
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIInChI=1S/C17H19N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,24,25)(H2,18,19,20,21,23)
InChIKeyPZYITIWETOZXIX-UHFFFAOYSA-N
XLogP2.39
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid (CID 3149397) is 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid is CC1=CC(c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1.
What is the InChIKey of 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is PZYITIWETOZXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-14(23)8-5-9-15(24)25/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,24,25)(H2,18,19,20,21,23).
What are the key properties of 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid?
5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 341.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 3149397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).