1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C20H15F3N6O2 — CID 146279599

IUPAC1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-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)n1
InChIInChI=1S/C20H15F3N6O2/c1-31-17-5-4-15(19(26-17)20(21,22)23)12-2-3-13-8-28(9-14(13)6-12)18(30)10-29-11-25-16(7-24)27-29/h2-6,11H,8-10H2,1H3
InChIKeyYWTCTXYJCZXOAT-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.78
Rot. Bonds4

About 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279599) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279599
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-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)n1
InChIInChI=1S/C20H15F3N6O2/c1-31-17-5-4-15(19(26-17)20(21,22)23)12-2-3-13-8-28(9-14(13)6-12)18(30)10-29-11-25-16(7-24)27-29/h2-6,11H,8-10H2,1H3
InChIKeyYWTCTXYJCZXOAT-UHFFFAOYSA-N
XLogP2.78
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279495
1-[2-[5-(3,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279508
1-[2-[5-(1,3-dimethylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 165009574
1-[2-[5-(4-chloro-2-fluoro-3-pyridinyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279483
1-[5-(2-fluorophenyl)-1,3-dihydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 162512057
2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118704436
1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286972
2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 47003260
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17468588
2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 24604258
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60710329
7-[2-[5-[2-fluoro-4-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-aza-1-azoniabicyclo[3.2.0]hepta-1,3-diene-2-carbonitrile
CID 153377742

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279599) is 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-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)n1.
What is the InChIKey of 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is YWTCTXYJCZXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-31-17-5-4-15(19(26-17)20(21,22)23)12-2-3-13-8-28(9-14(13)6-12)18(30)10-29-11-25-16(7-24)27-29/h2-6,11H,8-10H2,1H3.
What are the key properties of 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 428.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).