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

C20H10FN5O — CID 1044964

IUPAC4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(F)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C20H10FN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H
InChIKeySRTPKAXIUGZUQC-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.10
Rot. Bonds3

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

4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile (PubChem CID 1044964) has the molecular formula C20H10FN5O and a molecular weight of 355.33 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile
PubChem CID1044964
Molecular FormulaC20H10FN5O
Molecular Weight355.33 g/mol
Exact Mass355.09
IUPAC Name4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(F)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C20H10FN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H
InChIKeySRTPKAXIUGZUQC-UHFFFAOYSA-N
XLogP4.10
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile (CID 1044964) is 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile is N#Cc1cc(Oc2ccc(F)cc2)c(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is SRTPKAXIUGZUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10FN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H.
What are the key properties of 4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-(4-fluorophenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 355.33 g/mol, XLogP of 4.10, 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-(4-fluorophenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 1044964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).