4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one

C22H24N4O — CID 178120057

IUPAC4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one
SMILESCC1CC(c2nncn2C)C1.O=C1c2ccccc2CN1c1ccccc1
InChIInChI=1S/C14H11NO.C8H13N3/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12;1-6-3-7(4-6)8-10-9-5-11(8)2/h1-9H,10H2;5-7H,3-4H2,1-2H3
InChIKeyLYOIHYKNEABKFR-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.18
Rot. Bonds2

About 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one

4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one (PubChem CID 178120057) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one
PubChem CID178120057
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one
SMILESCC1CC(c2nncn2C)C1.O=C1c2ccccc2CN1c1ccccc1
InChIInChI=1S/C14H11NO.C8H13N3/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12;1-6-3-7(4-6)8-10-9-5-11(8)2/h1-9H,10H2;5-7H,3-4H2,1-2H3
InChIKeyLYOIHYKNEABKFR-UHFFFAOYSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324532
Cbl-b-IN-3
CID 155449671
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869060
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
3-[3-[5-[[[(1R)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324511
3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324541
3-[3-[5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324543
3-[3-[5-[(3-methylazepan-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324544
3-[3-[5-[[(3,3-dimethylcyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324569
2-[6-[4-[(2R)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 134136917
3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile
CID 134140640

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one?
The IUPAC name of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one (CID 178120057) is 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one?
The canonical SMILES for 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one is CC1CC(c2nncn2C)C1.O=C1c2ccccc2CN1c1ccccc1.
What is the InChIKey of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one?
The InChIKey is LYOIHYKNEABKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO.C8H13N3/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12;1-6-3-7(4-6)8-10-9-5-11(8)2/h1-9H,10H2;5-7H,3-4H2,1-2H3.
What are the key properties of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one?
4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one has a molecular weight of 360.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 178120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).