5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one

C25H25N7O — CID 170056348

IUPAC5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCCn1nc(-c2ccc(-c3cnc(C4CC4)n3C)cc2)nc1Nc1ccc2c(c1)CNC2=O
InChIInChI=1S/C25H25N7O/c1-3-32-25(28-19-10-11-20-18(12-19)13-27-24(20)33)29-22(30-32)16-6-4-15(5-7-16)21-14-26-23(31(21)2)17-8-9-17/h4-7,10-12,14,17H,3,8-9,13H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyLUUVENVAPOHEST-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.23
Rot. Bonds6

About 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one

5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 170056348) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID170056348
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCCn1nc(-c2ccc(-c3cnc(C4CC4)n3C)cc2)nc1Nc1ccc2c(c1)CNC2=O
InChIInChI=1S/C25H25N7O/c1-3-32-25(28-19-10-11-20-18(12-19)13-27-24(20)33)29-22(30-32)16-6-4-15(5-7-16)21-14-26-23(31(21)2)17-8-9-17/h4-7,10-12,14,17H,3,8-9,13H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyLUUVENVAPOHEST-UHFFFAOYSA-N
XLogP4.23
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one (CID 170056348) is 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one is CCn1nc(-c2ccc(-c3cnc(C4CC4)n3C)cc2)nc1Nc1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is LUUVENVAPOHEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-3-32-25(28-19-10-11-20-18(12-19)13-27-24(20)33)29-22(30-32)16-6-4-15(5-7-16)21-14-26-23(31(21)2)17-8-9-17/h4-7,10-12,14,17H,3,8-9,13H2,1-2H3,(H,27,33)(H,28,29,30).
What are the key properties of 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one?
5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 439.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(2-cyclopropyl-3-methylimidazol-4-yl)phenyl]-2-ethyl-1,2,4-triazol-3-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170056348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).