2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile

C20H19N5O — CID 136553645

IUPAC2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCCn1c(Cc2ccccc2O)nnc1N1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C20H19N5O/c1-2-25-19(10-15-5-3-4-6-18(15)26)22-23-20(25)24-12-16-8-7-14(11-21)9-17(16)13-24/h3-9,26H,2,10,12-13H2,1H3
InChIKeyGPGGGDNLDVGKTF-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.99
Rot. Bonds4

About 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile

2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 136553645) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID136553645
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCCn1c(Cc2ccccc2O)nnc1N1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C20H19N5O/c1-2-25-19(10-15-5-3-4-6-18(15)26)22-23-20(25)24-12-16-8-7-14(11-21)9-17(16)13-24/h3-9,26H,2,10,12-13H2,1H3
InChIKeyGPGGGDNLDVGKTF-UHFFFAOYSA-N
XLogP2.99
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile (CID 136553645) is 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile is CCn1c(Cc2ccccc2O)nnc1N1Cc2ccc(C#N)cc2C1.
What is the InChIKey of 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is GPGGGDNLDVGKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-2-25-19(10-15-5-3-4-6-18(15)26)22-23-20(25)24-12-16-8-7-14(11-21)9-17(16)13-24/h3-9,26H,2,10,12-13H2,1H3.
What are the key properties of 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile?
2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 345.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[(2-hydroxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 136553645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).