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

C20H14F3N5O2 — CID 146279610

IUPAC1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2Cc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)30-17-5-3-13(4-6-17)14-1-2-15-9-27(10-16(15)7-14)19(29)11-28-12-25-18(8-24)26-28/h1-7,12H,9-11H2
InChIKeyURLYNYZPSLVRJQ-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.26
Rot. Bonds4

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

1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279610) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279610
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2Cc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)30-17-5-3-13(4-6-17)14-1-2-15-9-27(10-16(15)7-14)19(29)11-28-12-25-18(8-24)26-28/h1-7,12H,9-11H2
InChIKeyURLYNYZPSLVRJQ-UHFFFAOYSA-N
XLogP3.26
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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-Ethyl-5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 145784239
2-Methyl-5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 145784258
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-[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-[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-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile (CID 146279610) is 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2Cc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1.
What is the InChIKey of 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is URLYNYZPSLVRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)30-17-5-3-13(4-6-17)14-1-2-15-9-27(10-16(15)7-14)19(29)11-28-12-25-18(8-24)26-28/h1-7,12H,9-11H2.
What are the key properties of 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).