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

C20H16FN5O2 — CID 146279641

IUPAC1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C20H16FN5O2/c1-28-18-5-4-16(21)7-17(18)13-2-3-14-9-25(10-15(14)6-13)20(27)11-26-12-23-19(8-22)24-26/h2-7,12H,9-11H2,1H3
InChIKeyNPUIOJVSRAAVDV-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.51
Rot. Bonds4

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

1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279641) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279641
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2
InChIInChI=1S/C20H16FN5O2/c1-28-18-5-4-16(21)7-17(18)13-2-3-14-9-25(10-15(14)6-13)20(27)11-26-12-23-19(8-22)24-26/h2-7,12H,9-11H2,1H3
InChIKeyNPUIOJVSRAAVDV-UHFFFAOYSA-N
XLogP2.51
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944302
4-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-3-[3-fluoro-3'-methyl-4'-(methyloxy)-4-biphenylyl]-4H-1,2,4-triazole
CID 66807261
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-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 76469325
Cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 77170567
cyclopropyl-[(3R)-3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 89709906
cyclopropyl-[(3R)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 89709985
1-[2-[5-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279510

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279641) is 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is COc1ccc(F)cc1-c1ccc2c(c1)CN(C(=O)Cn1cnc(C#N)n1)C2.
What is the InChIKey of 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is NPUIOJVSRAAVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-28-18-5-4-16(21)7-17(18)13-2-3-14-9-25(10-15(14)6-13)20(27)11-26-12-23-19(8-22)24-26/h2-7,12H,9-11H2,1H3.
What are the key properties of 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 377.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(5-fluoro-2-methoxyphenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).