3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile

C13H6Cl2N4O — CID 56833747

IUPAC3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc3n[nH]nc23)c1
InChIInChI=1S/C13H6Cl2N4O/c14-8-3-7(6-16)4-9(5-8)20-13-10(15)1-2-11-12(13)18-19-17-11/h1-5H,(H,17,18,19)
InChIKeyZNNMUEPNECLFLZ-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.93
Rot. Bonds2

About 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile

3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile (PubChem CID 56833747) has the molecular formula C13H6Cl2N4O and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
PubChem CID56833747
Molecular FormulaC13H6Cl2N4O
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc3n[nH]nc23)c1
InChIInChI=1S/C13H6Cl2N4O/c14-8-3-7(6-16)4-9(5-8)20-13-10(15)1-2-11-12(13)18-19-17-11/h1-5H,(H,17,18,19)
InChIKeyZNNMUEPNECLFLZ-UHFFFAOYSA-N
XLogP3.93
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromo-2,5-dichlorophenoxy)-5-chloro-2H-benzotriazole;2,5-dichloro-3-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 158017054
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
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3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-[1-[(6-amino-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methyl]-5-chlorobenzotriazol-4-yl]oxy-5-chlorobenzonitrile
CID 143701336
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
5-chloro-4-(trifluoromethoxy)-2H-benzotriazole
CID 22182711
3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
3-chloro-5-[[5-methyl-3-[[(4-methylphenyl)methylamino]methyl]-1H-pyrazol-4-yl]oxy]benzonitrile
CID 69362450
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
CID 143434284

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile (CID 56833747) is 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3n[nH]nc23)c1.
What is the InChIKey of 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
The InChIKey is ZNNMUEPNECLFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N4O/c14-8-3-7(6-16)4-9(5-8)20-13-10(15)1-2-11-12(13)18-19-17-11/h1-5H,(H,17,18,19).
What are the key properties of 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile?
3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile has a molecular weight of 305.12 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile is sourced from PubChem (CID 56833747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).