4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile

C28H19N5O — CID 19587898

IUPAC4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESCc1cccc(-c2ccc(Oc3cc(C#N)c(C#N)cc3-n3nnc4ccccc43)c(C)c2)c1
InChIInChI=1S/C28H19N5O/c1-18-6-5-7-20(12-18)21-10-11-27(19(2)13-21)34-28-15-23(17-30)22(16-29)14-26(28)33-25-9-4-3-8-24(25)31-32-33/h3-15H,1-2H3
InChIKeyLTMLSOYXOJWBPB-UHFFFAOYSA-N
MW441.49 g/mol
LogP6.24
Rot. Bonds4

About 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 19587898) has the molecular formula C28H19N5O and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID19587898
Molecular FormulaC28H19N5O
Molecular Weight441.49 g/mol
Exact Mass441.16
IUPAC Name4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESCc1cccc(-c2ccc(Oc3cc(C#N)c(C#N)cc3-n3nnc4ccccc43)c(C)c2)c1
InChIInChI=1S/C28H19N5O/c1-18-6-5-7-20(12-18)21-10-11-27(19(2)13-21)34-28-15-23(17-30)22(16-29)14-26(28)33-25-9-4-3-8-24(25)31-32-33/h3-15H,1-2H3
InChIKeyLTMLSOYXOJWBPB-UHFFFAOYSA-N
XLogP6.24
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.24
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-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile (CID 19587898) is 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile is Cc1cccc(-c2ccc(Oc3cc(C#N)c(C#N)cc3-n3nnc4ccccc43)c(C)c2)c1.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is LTMLSOYXOJWBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O/c1-18-6-5-7-20(12-18)21-10-11-27(19(2)13-21)34-28-15-23(17-30)22(16-29)14-26(28)33-25-9-4-3-8-24(25)31-32-33/h3-15H,1-2H3.
What are the key properties of 4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 441.49 g/mol, XLogP of 6.24, 4 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-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19587898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).