2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one

C20H18N4O — CID 23158371

IUPAC2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccccc1
InChIInChI=1S/C20H18N4O/c1-13-19(21-22-24(13)17-5-3-2-4-6-17)14-7-10-18-15(11-14)12-23(20(18)25)16-8-9-16/h2-7,10-11,16H,8-9,12H2,1H3
InChIKeyNMRGVOPVKKHVMD-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.36
Rot. Bonds3

About 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one

2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one (PubChem CID 23158371) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one
PubChem CID23158371
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccccc1
InChIInChI=1S/C20H18N4O/c1-13-19(21-22-24(13)17-5-3-2-4-6-17)14-7-10-18-15(11-14)12-23(20(18)25)16-8-9-16/h2-7,10-11,16H,8-9,12H2,1H3
InChIKeyNMRGVOPVKKHVMD-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one (CID 23158371) is 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccccc1.
What is the InChIKey of 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one?
The InChIKey is NMRGVOPVKKHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-19(21-22-24(13)17-5-3-2-4-6-17)14-7-10-18-15(11-14)12-23(20(18)25)16-8-9-16/h2-7,10-11,16H,8-9,12H2,1H3.
What are the key properties of 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one?
2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one has a molecular weight of 330.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 23158371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).