4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole

C22H14Cl2N4O2 — CID 89020926

IUPAC4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1
InChIInChI=1S/C22H14Cl2N4O2/c1-25-16-9-15(23)10-20(11-16)30-22-12-19(7-8-21(22)24)29-14-17-13-28(27-26-17)18-5-3-2-4-6-18/h2-13H,14H2
InChIKeyOCTWBZBBCISGIT-UHFFFAOYSA-N
MW437.29 g/mol
LogP6.50
Rot. Bonds6

About 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole

4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole (PubChem CID 89020926) has the molecular formula C22H14Cl2N4O2 and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole
PubChem CID89020926
Molecular FormulaC22H14Cl2N4O2
Molecular Weight437.29 g/mol
Exact Mass436.05
IUPAC Name4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1
InChIInChI=1S/C22H14Cl2N4O2/c1-25-16-9-15(23)10-20(11-16)30-22-12-19(7-8-21(22)24)29-14-17-13-28(27-26-17)18-5-3-2-4-6-18/h2-13H,14H2
InChIKeyOCTWBZBBCISGIT-UHFFFAOYSA-N
XLogP6.50
TPSA53.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-5-[2-chloro-5-[(1-phenyltriazol-4-yl)methoxy]phenoxy]benzonitrile
CID 16045335
1H-1,2,3-Triazole, 1-phenyl-4-((2,4,6-trichlorophenoxy)methyl)-
CID 1899716
1H-1,2,3-Triazole, 4-((2-chlorophenoxy)methyl)-1-phenyl-
CID 3065713
1H-1,2,3-Triazole, 4-((2,6-dichlorophenoxy)methyl)-1-phenyl-
CID 3077671
4-[5-Chloro-2-(2,4-dichloro-phenoxy)-phenoxymethyl]-1-(4-chloro-phenyl)-1,2,3-triazole
CID 145706702
4-[5-Chloro-2-(2,4-dichloro-phenoxy)-phenoxymethyl]-1-(3,4-dichloro-phenyl)-1,2,3-triazole
CID 145706728
4-[(3-Chlorophenoxy)methyl]-1-(3,4,5-trimethoxyphenyl)triazole
CID 164909537
4-[(2-Chlorophenoxy)methyl]-1-(4-methoxyphenyl)triazole
CID 132505109

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole?
The IUPAC name of 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole (CID 89020926) is 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole?
The canonical SMILES for 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole is [C-]#[N+]c1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1.
What is the InChIKey of 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole?
The InChIKey is OCTWBZBBCISGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O2/c1-25-16-9-15(23)10-20(11-16)30-22-12-19(7-8-21(22)24)29-14-17-13-28(27-26-17)18-5-3-2-4-6-18/h2-13H,14H2.
What are the key properties of 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole?
4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole has a molecular weight of 437.29 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)phenoxy]methyl]-1-phenyltriazole is sourced from PubChem (CID 89020926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).