5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one

C20H16ClFN4O — CID 23158117

IUPAC5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C20H16ClFN4O/c1-11-19(23-24-26(11)18-7-3-14(21)9-17(18)22)12-2-6-16-13(8-12)10-25(20(16)27)15-4-5-15/h2-3,6-9,15H,4-5,10H2,1H3
InChIKeyUTDPQOURXHZLTE-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.15
Rot. Bonds3

About 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one

5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one (PubChem CID 23158117) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one
PubChem CID23158117
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C20H16ClFN4O/c1-11-19(23-24-26(11)18-7-3-14(21)9-17(18)22)12-2-6-16-13(8-12)10-25(20(16)27)15-4-5-15/h2-3,6-9,15H,4-5,10H2,1H3
InChIKeyUTDPQOURXHZLTE-UHFFFAOYSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
CID 23158354
2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one
CID 23158371
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-[(1-methylcyclopropyl)methyl]-3H-isoindol-1-one
CID 58328337
5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-(2-methylpropyl)-3H-isoindol-1-one
CID 11772945
2-ethoxy-5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2,3-dihydroinden-1-one
CID 23158365
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240950
1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
CID 126773597
3-[6-[5-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one
CID 3062508
4-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5-methyltriazole
CID 117063313
1-[[4-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-3-methylphenyl]methyl]-3-methylimidazolidine-2,4-dione
CID 67172819

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one?
The IUPAC name of 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one (CID 23158117) is 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one?
The InChIKey is UTDPQOURXHZLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-11-19(23-24-26(11)18-7-3-14(21)9-17(18)22)12-2-6-16-13(8-12)10-25(20(16)27)15-4-5-15/h2-3,6-9,15H,4-5,10H2,1H3.
What are the key properties of 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one?
5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one has a molecular weight of 382.83 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]-2-cyclopropyl-3H-isoindol-1-one is sourced from PubChem (CID 23158117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).