4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile

C22H15N5O2 — CID 142669585

IUPAC4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2)cc1
InChIInChI=1S/C22H15N5O2/c23-12-15-4-6-16(7-5-15)13-27-25-21(22(26-27)18-3-1-2-10-24-18)17-8-9-19-20(11-17)29-14-28-19/h1-11H,13-14H2
InChIKeyZPPVIRGVURHDRX-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.66
Rot. Bonds4

About 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile

4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile (PubChem CID 142669585) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
PubChem CID142669585
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC Name4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2)cc1
InChIInChI=1S/C22H15N5O2/c23-12-15-4-6-16(7-5-15)13-27-25-21(22(26-27)18-3-1-2-10-24-18)17-8-9-19-20(11-17)29-14-28-19/h1-11H,13-14H2
InChIKeyZPPVIRGVURHDRX-UHFFFAOYSA-N
XLogP3.66
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
2-[4-(1,3-benzodioxol-5-yl)-2-piperidin-3-yl-1H-imidazol-5-yl]pyridine
CID 141079478
1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine
CID 124811710
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
2-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]pyridine
CID 141141769
4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzonitrile
CID 18414569
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
CID 82220217
4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile
CID 140911721
4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-pyrazol-3-amine
CID 62824445
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole
CID 1481709

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile (CID 142669585) is 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile?
The InChIKey is ZPPVIRGVURHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c23-12-15-4-6-16(7-5-15)13-27-25-21(22(26-27)18-3-1-2-10-24-18)17-8-9-19-20(11-17)29-14-28-19/h1-11H,13-14H2.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile?
4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile has a molecular weight of 381.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 142669585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).