2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one

C19H17N3O — CID 54073695

IUPAC2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
SMILESCC(C)Cc1ccc(-c2nc3n(n2)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C19H17N3O/c1-12(2)11-13-7-9-14(10-8-13)17-20-18-15-5-3-4-6-16(15)19(23)22(18)21-17/h3-10,12H,11H2,1-2H3
InChIKeyMIFVUCRQAPVMHO-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.81
Rot. Bonds3

About 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one

2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one (PubChem CID 54073695) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
PubChem CID54073695
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
SMILESCC(C)Cc1ccc(-c2nc3n(n2)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C19H17N3O/c1-12(2)11-13-7-9-14(10-8-13)17-20-18-15-5-3-4-6-16(15)19(23)22(18)21-17/h3-10,12H,11H2,1-2H3
InChIKeyMIFVUCRQAPVMHO-UHFFFAOYSA-N
XLogP3.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 828550
5H-[1,2,4]Triazolo[5,1-a]isoindol-5-one, 2-phenyl-
CID 12287836
[1,2,4]Triazolo[4,3-b]isoindol-5-one
CID 123828894
2-Phenyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one
CID 54160776
2-(4-Fluorophenyl)-[1,2,4]triazolo[1,5-b]isoindol-5-one
CID 54409839
2-[3-(Trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one
CID 67840122
1-(4-methylbenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 975119
2-(5-Phenyl-4h-1,2,4-triazol-3-yl)-1h-isoindole-1,3(2h)-dione
CID 155919964
2-[5-(4-Methylphenyl)-4h-1,2,4-triazol-3-yl]-1h-isoindole-1,3(2h)-dione
CID 155919969
2-[5-(2-Methylphenyl)-4h-1,2,4-triazol-3-yl]-1h-isoindole-1,3(2h)-dione
CID 155919976
[3-Butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 3569715
[3-Butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 3640657

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one (CID 54073695) is 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one is CC(C)Cc1ccc(-c2nc3n(n2)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
The InChIKey is MIFVUCRQAPVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-12(2)11-13-7-9-14(10-8-13)17-20-18-15-5-3-4-6-16(15)19(23)22(18)21-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one?
2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one has a molecular weight of 303.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[1,5-b]isoindol-5-one is sourced from PubChem (CID 54073695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).