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

C21H16F3N5O2 — CID 146279622

IUPAC1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=O)Cn2cnc(C#N)n2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O2/c1-31-16-4-5-17(18(7-16)21(22,23)24)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
InChIKeyHGCYUFYBEYOEGB-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.39
Rot. Bonds4

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

1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279622) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279622
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=O)Cn2cnc(C#N)n2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O2/c1-31-16-4-5-17(18(7-16)21(22,23)24)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
InChIKeyHGCYUFYBEYOEGB-UHFFFAOYSA-N
XLogP3.39
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluoro-3-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944203
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944299
1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 58049417
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
Cyclopropyl-[3-[[3-[2-fluoro-4-(4-fluoro-3-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 76469304
Cyclopropyl-[3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 76469322
Cyclopropyl-[3-[[3-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 76469323

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279622) is 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is COc1ccc(-c2ccc3c(c2)CN(C(=O)Cn2cnc(C#N)n2)C3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is HGCYUFYBEYOEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-31-16-4-5-17(18(7-16)21(22,23)24)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-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 427.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).