2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C22H12Cl2N6O2 — CID 59429874

IUPAC2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H12Cl2N6O2/c1-25-15-9-14(23)10-16(11-15)31-21-17(24)7-8-18-20(21)27-29-30(18)12-19-26-28-22(32-19)13-5-3-2-4-6-13/h2-11H,12H2
InChIKeyCOEAWEYRWGCGAI-UHFFFAOYSA-N
MW463.28 g/mol
LogP6.18
Rot. Bonds5

About 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 59429874) has the molecular formula C22H12Cl2N6O2 and a molecular weight of 463.28 g/mol. Its IUPAC name is 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID59429874
Molecular FormulaC22H12Cl2N6O2
Molecular Weight463.28 g/mol
Exact Mass462.04
IUPAC Name2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H12Cl2N6O2/c1-25-15-9-14(23)10-16(11-15)31-21-17(24)7-8-18-20(21)27-29-30(18)12-19-26-28-22(32-19)13-5-3-2-4-6-13/h2-11H,12H2
InChIKeyCOEAWEYRWGCGAI-UHFFFAOYSA-N
XLogP6.18
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 59429874) is 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is [C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is COEAWEYRWGCGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N6O2/c1-25-15-9-14(23)10-16(11-15)31-21-17(24)7-8-18-20(21)27-29-30(18)12-19-26-28-22(32-19)13-5-3-2-4-6-13/h2-11H,12H2.
What are the key properties of 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 463.28 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 59429874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).