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

C16H17N5O3 — CID 3075110

IUPAC4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1
InChIInChI=1S/C16H17N5O3/c1-10-9-12(11-5-3-2-4-6-11)21-16(17-10)19-15(20-21)18-13(22)7-8-14(23)24/h2-6,9,12H,7-8H2,1H3,(H,23,24)(H2,17,18,19,20,22)
InChIKeyDDRZOYPCABIDOL-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.00
Rot. Bonds5

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

4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid (PubChem CID 3075110) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
PubChem CID3075110
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1
InChIInChI=1S/C16H17N5O3/c1-10-9-12(11-5-3-2-4-6-11)21-16(17-10)19-15(20-21)18-13(22)7-8-14(23)24/h2-6,9,12H,7-8H2,1H3,(H,23,24)(H2,17,18,19,20,22)
InChIKeyDDRZOYPCABIDOL-UHFFFAOYSA-N
XLogP2.00
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-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-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid (CID 3075110) is 4-[(5-methyl-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-methyl-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-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid is CC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1.
What is the InChIKey of 4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is DDRZOYPCABIDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10-9-12(11-5-3-2-4-6-11)21-16(17-10)19-15(20-21)18-13(22)7-8-14(23)24/h2-6,9,12H,7-8H2,1H3,(H,23,24)(H2,17,18,19,20,22).
What are the key properties of 4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid?
4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3075110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).