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

C16H16ClN5O3 — CID 2903933

IUPAC4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCC(=O)O)nc2N1
InChIInChI=1S/C16H16ClN5O3/c1-9-8-12(10-2-4-11(17)5-3-10)22-16(18-9)20-15(21-22)19-13(23)6-7-14(24)25/h2-5,8,12H,6-7H2,1H3,(H,24,25)(H2,18,19,20,21,23)
InChIKeySPGMFGKWYCTDTN-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.65
Rot. Bonds5

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

4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 2903933) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
PubChem CID2903933
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCC(=O)O)nc2N1
InChIInChI=1S/C16H16ClN5O3/c1-9-8-12(10-2-4-11(17)5-3-10)22-16(18-9)20-15(21-22)19-13(23)6-7-14(24)25/h2-5,8,12H,6-7H2,1H3,(H,24,25)(H2,18,19,20,21,23)
InChIKeySPGMFGKWYCTDTN-UHFFFAOYSA-N
XLogP2.65
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Butanoic acid, 4-((4,7-dihydro-5-methyl-7-phenyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075110
5-[(5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-5-oxopentanoic acid
CID 3149397
5-{[7-(4-Chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid
CID 3681513
2,5-Pyrrolidinedione, 1-(5,7-bis(4-chlorophenyl)-1,7-dihydro(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075019
N-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-acetamide
CID 651596
N-[7-(4-chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3348425
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3832831
4-[[5-(4-Chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 135437076
1-(5-Methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-pyrrolidine-2,5-dione
CID 135473391
1-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-pyrrolidine-2,5-dione
CID 135473393
Butanoic acid, 4-((1,7-dihydro-5-(4-methylphenyl)-7-phenyl(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 3075020
4-chloro-N-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 3448385

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid (CID 2903933) is 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCC(=O)O)nc2N1.
What is the InChIKey of 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SPGMFGKWYCTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-9-8-12(10-2-4-11(17)5-3-10)22-16(18-9)20-15(21-22)19-13(23)6-7-14(24)25/h2-5,8,12H,6-7H2,1H3,(H,24,25)(H2,18,19,20,21,23).
What are the key properties of 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid?
4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 361.79 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 2903933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).