3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile

C23H16N4O2 — CID 156834094

IUPAC3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1
InChIInChI=1S/C23H16N4O2/c24-14-16-2-1-3-19(12-16)21-15-27(26-25-21)20-7-4-17(5-8-20)18-6-9-22-23(13-18)29-11-10-28-22/h1-9,12-13,15H,10-11H2
InChIKeyFYGQNHIJLKBPQE-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.24
Rot. Bonds3

About 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile

3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile (PubChem CID 156834094) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
PubChem CID156834094
Molecular FormulaC23H16N4O2
Molecular Weight380.41 g/mol
Exact Mass380.13
IUPAC Name3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1
InChIInChI=1S/C23H16N4O2/c24-14-16-2-1-3-19(12-16)21-15-27(26-25-21)20-7-4-17(5-8-20)18-6-9-22-23(13-18)29-11-10-28-22/h1-9,12-13,15H,10-11H2
InChIKeyFYGQNHIJLKBPQE-UHFFFAOYSA-N
XLogP4.24
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
CID 122190595
3-(4-pyridin-3-yltriazol-1-yl)benzonitrile
CID 46174400
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile?
The IUPAC name of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile (CID 156834094) is 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile is N#Cc1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1.
What is the InChIKey of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile?
The InChIKey is FYGQNHIJLKBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2/c24-14-16-2-1-3-19(12-16)21-15-27(26-25-21)20-7-4-17(5-8-20)18-6-9-22-23(13-18)29-11-10-28-22/h1-9,12-13,15H,10-11H2.
What are the key properties of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile?
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile has a molecular weight of 380.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 156834094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).