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

C17H18ClN5O3 — CID 3681513

IUPAC5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIInChI=1S/C17H18ClN5O3/c1-10-9-13(11-5-7-12(18)8-6-11)23-17(19-10)21-16(22-23)20-14(24)3-2-4-15(25)26/h5-9,13H,2-4H2,1H3,(H,25,26)(H2,19,20,21,22,24)
InChIKeyFWPZXYUPWGXFJJ-UHFFFAOYSA-N
MW375.82 g/mol
LogP3.04
Rot. Bonds6

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

5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3681513) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
PubChem CID3681513
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCCC(=O)O)nc2N1
InChIInChI=1S/C17H18ClN5O3/c1-10-9-13(11-5-7-12(18)8-6-11)23-17(19-10)21-16(22-23)20-14(24)3-2-4-15(25)26/h5-9,13H,2-4H2,1H3,(H,25,26)(H2,19,20,21,22,24)
InChIKeyFWPZXYUPWGXFJJ-UHFFFAOYSA-N
XLogP3.04
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 53.04
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
Butanoic acid, 4-((7-(4-chlorophenyl)-4,7-dihydro-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 2903933
5-{[5-(4-Chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid
CID 663931
N-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-acetamide
CID 651596
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-[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
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 3709354
4-{[5-(4-Chlorophenyl)-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-4-oxobutanoic acid
CID 3267309
4-[[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 1881225
1-[7-(4-Chlorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 3149399
N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135749762

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid (CID 3681513) is 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid is CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCCC(=O)O)nc2N1.
What is the InChIKey of 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FWPZXYUPWGXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-10-9-13(11-5-7-12(18)8-6-11)23-17(19-10)21-16(22-23)20-14(24)3-2-4-15(25)26/h5-9,13H,2-4H2,1H3,(H,25,26)(H2,19,20,21,22,24).
What are the key properties of 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid?
5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 375.82 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3681513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).