3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one

C20H18BrN5O — CID 176906527

IUPAC3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESCc1ccnc(Br)c1CC1c2ccccc2C(=O)N1C/C=C/c1cn[nH]n1
InChIInChI=1S/C20H18BrN5O/c1-13-8-9-22-19(21)17(13)11-18-15-6-2-3-7-16(15)20(27)26(18)10-4-5-14-12-23-25-24-14/h2-9,12,18H,10-11H2,1H3,(H,23,24,25)/b5-4+
InChIKeyWQFDRCUDEGKLPG-SNAWJCMRSA-N
MW424.30 g/mol
LogP3.72
Rot. Bonds5

About 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one

3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one (PubChem CID 176906527) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
PubChem CID176906527
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESCc1ccnc(Br)c1CC1c2ccccc2C(=O)N1C/C=C/c1cn[nH]n1
InChIInChI=1S/C20H18BrN5O/c1-13-8-9-22-19(21)17(13)11-18-15-6-2-3-7-16(15)20(27)26(18)10-4-5-14-12-23-25-24-14/h2-9,12,18H,10-11H2,1H3,(H,23,24,25)/b5-4+
InChIKeyWQFDRCUDEGKLPG-SNAWJCMRSA-N
XLogP3.72
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907075
3-hydroxy-2-[3-(2-methylphenyl)prop-2-enyl]-3H-isoindol-1-one
CID 123439146
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
6-[[1-[(2-methyl-4-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 176907081
(2R)-2-(2-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 40709314
3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
CID 176906615
2-[(5-amino-4-oxo-1H-pyridin-2-yl)methyl]-3-[(3-bromo-2-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906895
4-(2-methylphenyl)-2H-triazole;2H-triazole
CID 67894535
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
CID 176907097
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The IUPAC name of 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one (CID 176906527) is 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one is Cc1ccnc(Br)c1CC1c2ccccc2C(=O)N1C/C=C/c1cn[nH]n1.
What is the InChIKey of 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The InChIKey is WQFDRCUDEGKLPG-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-13-8-9-22-19(21)17(13)11-18-15-6-2-3-7-16(15)20(27)26(18)10-4-5-14-12-23-25-24-14/h2-9,12,18H,10-11H2,1H3,(H,23,24,25)/b5-4+.
What are the key properties of 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one has a molecular weight of 424.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).