2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile

C22H11Cl3N6O2 — CID 25109828

IUPAC2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2nnc(-c3ccccc3)o2)c1Cl
InChIInChI=1S/C22H11Cl3N6O2/c23-14-8-13(10-26)19(25)17(9-14)32-21-15(24)6-7-16-20(21)28-30-31(16)11-18-27-29-22(33-18)12-4-2-1-3-5-12/h1-9H,11H2
InChIKeyYCRAIARCHQBDEJ-UHFFFAOYSA-N
MW497.73 g/mol
LogP6.15
Rot. Bonds5

About 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile

2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile (PubChem CID 25109828) has the molecular formula C22H11Cl3N6O2 and a molecular weight of 497.73 g/mol. Its IUPAC name is 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile
PubChem CID25109828
Molecular FormulaC22H11Cl3N6O2
Molecular Weight497.73 g/mol
Exact Mass496.00
IUPAC Name2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2nnc(-c3ccccc3)o2)c1Cl
InChIInChI=1S/C22H11Cl3N6O2/c23-14-8-13(10-26)19(25)17(9-14)32-21-15(24)6-7-16-20(21)28-30-31(16)11-18-27-29-22(33-18)12-4-2-1-3-5-12/h1-9H,11H2
InChIKeyYCRAIARCHQBDEJ-UHFFFAOYSA-N
XLogP6.15
TPSA102.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile?
The IUPAC name of 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile (CID 25109828) is 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile?
The canonical SMILES for 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2nnc(-c3ccccc3)o2)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile?
The InChIKey is YCRAIARCHQBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl3N6O2/c23-14-8-13(10-26)19(25)17(9-14)32-21-15(24)6-7-16-20(21)28-30-31(16)11-18-27-29-22(33-18)12-4-2-1-3-5-12/h1-9H,11H2.
What are the key properties of 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile?
2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile has a molecular weight of 497.73 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[5-chloro-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzotriazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 25109828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).