1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C22H20FN5O3 — CID 146279510

IUPAC1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOCCOc1cc(F)ccc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C22H20FN5O3/c1-30-6-7-31-20-9-18(23)4-5-19(20)15-2-3-16-11-27(12-17(16)8-15)22(29)13-28-14-25-21(10-24)26-28/h2-5,8-9,14H,6-7,11-13H2,1H3
InChIKeyHERAIZCAVFVOBJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.52
Rot. Bonds7

About 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279510) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279510
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOCCOc1cc(F)ccc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C22H20FN5O3/c1-30-6-7-31-20-9-18(23)4-5-19(20)15-2-3-16-11-27(12-17(16)8-15)22(29)13-28-14-25-21(10-24)26-28/h2-5,8-9,14H,6-7,11-13H2,1H3
InChIKeyHERAIZCAVFVOBJ-UHFFFAOYSA-N
XLogP2.52
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 69086622
N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 69086623
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 71585923
1-[2-[5-(4-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279517
1-[2-[5-[2-Methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279541
1-[2-Oxo-2-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
CID 146279553
1-[2-Oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
CID 146279610
1-[2-[5-[4-Methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279622
1-[2-[5-(5-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279641
1-[5-[2-Methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 146286935
N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
CID 155030937
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133080396

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279510) is 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is COCCOc1cc(F)ccc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2.
What is the InChIKey of 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is HERAIZCAVFVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-30-6-7-31-20-9-18(23)4-5-19(20)15-2-3-16-11-27(12-17(16)8-15)22(29)13-28-14-25-21(10-24)26-28/h2-5,8-9,14H,6-7,11-13H2,1H3.
What are the key properties of 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 421.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).