1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C16H14ClN5O2 — CID 3149399

IUPAC1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIInChI=1S/C16H14ClN5O2/c1-9-8-12(10-2-4-11(17)5-3-10)22-15(18-9)19-16(20-22)21-13(23)6-7-14(21)24/h2-5,8,12H,6-7H2,1H3,(H,18,19,20)
InChIKeyLXBHCGHRFHYMCH-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.50
Rot. Bonds2

About 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 3149399) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID3149399
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIInChI=1S/C16H14ClN5O2/c1-9-8-12(10-2-4-11(17)5-3-10)22-15(18-9)19-16(20-22)21-13(23)6-7-14(21)24/h2-5,8,12H,6-7H2,1H3,(H,18,19,20)
InChIKeyLXBHCGHRFHYMCH-UHFFFAOYSA-N
XLogP2.50
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 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) is 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1.
What is the InChIKey of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is LXBHCGHRFHYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-9-8-12(10-2-4-11(17)5-3-10)22-15(18-9)19-16(20-22)21-13(23)6-7-14(21)24/h2-5,8,12H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 343.77 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3149399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).