4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile

C21H13N5O2 — CID 666341

IUPAC4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESCOc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21
InChIInChI=1S/C21H13N5O2/c1-27-19-8-4-5-9-20(19)28-21-11-15(13-23)14(12-22)10-18(21)26-17-7-3-2-6-16(17)24-25-26/h2-11H,1H3
InChIKeyZDUPMKPVDRTDCV-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.96
Rot. Bonds4

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

4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 666341) has the molecular formula C21H13N5O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile
PubChem CID666341
Molecular FormulaC21H13N5O2
Molecular Weight367.37 g/mol
Exact Mass367.11
IUPAC Name4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESCOc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21
InChIInChI=1S/C21H13N5O2/c1-27-19-8-4-5-9-20(19)28-21-11-15(13-23)14(12-22)10-18(21)26-17-7-3-2-6-16(17)24-25-26/h2-11H,1H3
InChIKeyZDUPMKPVDRTDCV-UHFFFAOYSA-N
XLogP3.96
TPSA96.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile (CID 666341) is 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile is COc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ZDUPMKPVDRTDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2/c1-27-19-8-4-5-9-20(19)28-21-11-15(13-23)14(12-22)10-18(21)26-17-7-3-2-6-16(17)24-25-26/h2-11H,1H3.
What are the key properties of 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 367.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 666341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).