4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile

C20H11N5O — CID 902694

IUPAC4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C20H11N5O/c21-12-14-10-19(25-18-9-5-4-8-17(18)23-24-25)20(11-15(14)13-22)26-16-6-2-1-3-7-16/h1-11H
InChIKeyNOVTYSBUFCJCKB-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.96
Rot. Bonds3

About 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile (PubChem CID 902694) has the molecular formula C20H11N5O and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile
PubChem CID902694
Molecular FormulaC20H11N5O
Molecular Weight337.34 g/mol
Exact Mass337.10
IUPAC Name4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C20H11N5O/c21-12-14-10-19(25-18-9-5-4-8-17(18)23-24-25)20(11-15(14)13-22)26-16-6-2-1-3-7-16/h1-11H
InChIKeyNOVTYSBUFCJCKB-UHFFFAOYSA-N
XLogP3.96
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile (CID 902694) is 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile is N#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile?
The InChIKey is NOVTYSBUFCJCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N5O/c21-12-14-10-19(25-18-9-5-4-8-17(18)23-24-25)20(11-15(14)13-22)26-16-6-2-1-3-7-16/h1-11H.
What are the key properties of 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile has a molecular weight of 337.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-phenoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 902694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).