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

C19H13F2N5O — CID 146279495

IUPAC1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2Cc3ccc(-c4ccc(F)cc4F)cc3C2)n1
InChIInChI=1S/C19H13F2N5O/c20-15-3-4-16(17(21)6-15)12-1-2-13-8-25(9-14(13)5-12)19(27)10-26-11-23-18(7-22)24-26/h1-6,11H,8-10H2
InChIKeyYEGBZFKHJTVQED-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.64
Rot. Bonds3

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

1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146279495) has the molecular formula C19H13F2N5O and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146279495
Molecular FormulaC19H13F2N5O
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Name1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2Cc3ccc(-c4ccc(F)cc4F)cc3C2)n1
InChIInChI=1S/C19H13F2N5O/c20-15-3-4-16(17(21)6-15)12-1-2-13-8-25(9-14(13)5-12)19(27)10-26-11-23-18(7-22)24-26/h1-6,11H,8-10H2
InChIKeyYEGBZFKHJTVQED-UHFFFAOYSA-N
XLogP2.64
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 146279495) is 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2Cc3ccc(-c4ccc(F)cc4F)cc3C2)n1.
What is the InChIKey of 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is YEGBZFKHJTVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O/c20-15-3-4-16(17(21)6-15)12-1-2-13-8-25(9-14(13)5-12)19(27)10-26-11-23-18(7-22)24-26/h1-6,11H,8-10H2.
What are the key properties of 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 365.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146279495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).