2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one

C13H13N3O — CID 22173532

IUPAC2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one
SMILESCC1Cc2cccc(-c3cn(C)nn3)c2C1=O
InChIInChI=1S/C13H13N3O/c1-8-6-9-4-3-5-10(12(9)13(8)17)11-7-16(2)15-14-11/h3-5,7-8H,6H2,1-2H3
InChIKeyZWDWNBIVZJHMDA-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.86
Rot. Bonds1

About 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one

2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one (PubChem CID 22173532) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one
PubChem CID22173532
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one
SMILESCC1Cc2cccc(-c3cn(C)nn3)c2C1=O
InChIInChI=1S/C13H13N3O/c1-8-6-9-4-3-5-10(12(9)13(8)17)11-7-16(2)15-14-11/h3-5,7-8H,6H2,1-2H3
InChIKeyZWDWNBIVZJHMDA-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-7-(4-phenylphenyl)-2,3-dihydroinden-1-one
CID 22173370
7-isoquinolin-4-yl-2-methyl-2,3-dihydroinden-1-one
CID 22172886
2-methyl-7-(3-methylthiophen-2-yl)-2,3-dihydroinden-1-one
CID 150420328
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate
CID 22173314
4-(3-tert-butyl-2-methylphenyl)-1-methyltriazole
CID 118462834
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241
2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one
CID 22172958
(2S)-7-benzyl-2-methyl-2,3-dihydroinden-1-one
CID 102109576
7-diethylphosphanyloxy-2-methyl-2,3-dihydroinden-1-one
CID 57060971
1-methyl-4-phenyltriazole
CID 11309663
4,9-dimethyl-4,5,9,10-tetrahydropyrene
CID 162152036

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one (CID 22173532) is 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one is CC1Cc2cccc(-c3cn(C)nn3)c2C1=O.
What is the InChIKey of 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one?
The InChIKey is ZWDWNBIVZJHMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-8-6-9-4-3-5-10(12(9)13(8)17)11-7-16(2)15-14-11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one?
2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one has a molecular weight of 227.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(1-methyltriazol-4-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 22173532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).