4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile

C22H15N5O — CID 1043852

IUPAC4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1C
InChIInChI=1S/C22H15N5O/c1-14-7-8-18(9-15(14)2)28-22-11-17(13-24)16(12-23)10-21(22)27-20-6-4-3-5-19(20)25-26-27/h3-11H,1-2H3
InChIKeyLTVSRSIRECRYDN-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.57
Rot. Bonds3

About 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 1043852) has the molecular formula C22H15N5O and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID1043852
Molecular FormulaC22H15N5O
Molecular Weight365.40 g/mol
Exact Mass365.13
IUPAC Name4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1C
InChIInChI=1S/C22H15N5O/c1-14-7-8-18(9-15(14)2)28-22-11-17(13-24)16(12-23)10-21(22)27-20-6-4-3-5-19(20)25-26-27/h3-11H,1-2H3
InChIKeyLTVSRSIRECRYDN-UHFFFAOYSA-N
XLogP4.57
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.57
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-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile (CID 1043852) is 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile is Cc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1C.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is LTVSRSIRECRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O/c1-14-7-8-18(9-15(14)2)28-22-11-17(13-24)16(12-23)10-21(22)27-20-6-4-3-5-19(20)25-26-27/h3-11H,1-2H3.
What are the key properties of 4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 365.40 g/mol, XLogP of 4.57, 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-(3,4-dimethylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 1043852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).