2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione

C18H11ClF2N4O3 — CID 24814229

IUPAC2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione
SMILESCc1nn(-c2cc(N3C(=O)c4ccccc4C3=O)ccc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C18H11ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h2-8,17H,1H3
InChIKeyIFHYXMIDWSQYHG-UHFFFAOYSA-N
MW404.76 g/mol
LogP3.19
Rot. Bonds3

About 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione

2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione (PubChem CID 24814229) has the molecular formula C18H11ClF2N4O3 and a molecular weight of 404.76 g/mol. Its IUPAC name is 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione
PubChem CID24814229
Molecular FormulaC18H11ClF2N4O3
Molecular Weight404.76 g/mol
Exact Mass404.05
IUPAC Name2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione
SMILESCc1nn(-c2cc(N3C(=O)c4ccccc4C3=O)ccc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C18H11ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h2-8,17H,1H3
InChIKeyIFHYXMIDWSQYHG-UHFFFAOYSA-N
XLogP3.19
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione (CID 24814229) is 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione is Cc1nn(-c2cc(N3C(=O)c4ccccc4C3=O)ccc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione?
The InChIKey is IFHYXMIDWSQYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O3/c1-9-22-25(18(28)23(9)17(20)21)14-8-10(6-7-13(14)19)24-15(26)11-4-2-3-5-12(11)16(24)27/h2-8,17H,1H3.
What are the key properties of 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione?
2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione has a molecular weight of 404.76 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 24814229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).