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

C21H16F3N5O3 — CID 146279541

IUPAC1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(OC(F)(F)F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C21H16F3N5O3/c1-31-18-5-4-16(32-21(22,23)24)7-17(18)13-2-3-14-9-28(10-15(14)6-13)20(30)11-29-12-26-19(8-25)27-29/h2-7,12H,9-11H2,1H3
InChIKeySKMICGQRSOLMAD-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.27
Rot. Bonds5

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

1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279541) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279541
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(OC(F)(F)F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C21H16F3N5O3/c1-31-18-5-4-16(32-21(22,23)24)7-17(18)13-2-3-14-9-28(10-15(14)6-13)20(30)11-29-12-26-19(8-25)27-29/h2-7,12H,9-11H2,1H3
InChIKeySKMICGQRSOLMAD-UHFFFAOYSA-N
XLogP3.27
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 118705752
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
N-cyclohexyl-N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 69086627
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 71585827
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-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279510
1-[2-[5-(4-Fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279517
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279541) is 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is COc1ccc(OC(F)(F)F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2.
What is the InChIKey of 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is SKMICGQRSOLMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-31-18-5-4-16(32-21(22,23)24)7-17(18)13-2-3-14-9-28(10-15(14)6-13)20(30)11-29-12-26-19(8-25)27-29/h2-7,12H,9-11H2,1H3.
What are the key properties of 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 443.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[2-methoxy-5-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).