2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C18H14Cl2F2N4O3 — CID 24814231

IUPAC2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCc1nn(-c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C18H14Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3
InChIKeyLQXJVIUMXMMDKW-UHFFFAOYSA-N
MW443.24 g/mol
LogP3.79
Rot. Bonds3

About 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 24814231) has the molecular formula C18H14Cl2F2N4O3 and a molecular weight of 443.24 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID24814231
Molecular FormulaC18H14Cl2F2N4O3
Molecular Weight443.24 g/mol
Exact Mass442.04
IUPAC Name2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCc1nn(-c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C18H14Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3
InChIKeyLQXJVIUMXMMDKW-UHFFFAOYSA-N
XLogP3.79
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 53.79
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-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 24814231) is 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is Cc1nn(-c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is LQXJVIUMXMMDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N4O3/c1-8-23-26(18(29)24(8)17(21)22)14-7-13(11(19)6-12(14)20)25-15(27)9-4-2-3-5-10(9)16(25)28/h6-7,17H,2-5H2,1H3.
What are the key properties of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 443.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 24814231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).