5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile

C21H19N5O2 — CID 122479529

IUPAC5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCN1C(=O)C(C)(C)c2cc(OCc3cccc(-c4n[nH]nc4C#N)c3)ccc21
InChIInChI=1S/C21H19N5O2/c1-21(2)16-10-15(7-8-18(16)26(3)20(21)27)28-12-13-5-4-6-14(9-13)19-17(11-22)23-25-24-19/h4-10H,12H2,1-3H3,(H,23,24,25)
InChIKeyYIBVSXYZHJKJGH-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.18
Rot. Bonds4

About 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479529) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479529
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCN1C(=O)C(C)(C)c2cc(OCc3cccc(-c4n[nH]nc4C#N)c3)ccc21
InChIInChI=1S/C21H19N5O2/c1-21(2)16-10-15(7-8-18(16)26(3)20(21)27)28-12-13-5-4-6-14(9-13)19-17(11-22)23-25-24-19/h4-10H,12H2,1-3H3,(H,23,24,25)
InChIKeyYIBVSXYZHJKJGH-UHFFFAOYSA-N
XLogP3.18
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
CID 170147881
5-[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479662
5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479642
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479682
5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide
CID 122487577
5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477362
5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479671
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479656

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile (CID 122479529) is 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile is CN1C(=O)C(C)(C)c2cc(OCc3cccc(-c4n[nH]nc4C#N)c3)ccc21.
What is the InChIKey of 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YIBVSXYZHJKJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-21(2)16-10-15(7-8-18(16)26(3)20(21)27)28-12-13-5-4-6-14(9-13)19-17(11-22)23-25-24-19/h4-10H,12H2,1-3H3,(H,23,24,25).
What are the key properties of 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).