1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole

C17H13Cl2N3O2 — CID 70574002

IUPAC1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole
SMILESCOC(=C(Oc1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N3O2/c1-23-16(12-2-4-13(18)5-3-12)17(22-11-20-10-21-22)24-15-8-6-14(19)7-9-15/h2-11H,1H3
InChIKeyFAHRXBFZNKNRIZ-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.59
Rot. Bonds5

About 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole

1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole (PubChem CID 70574002) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole
PubChem CID70574002
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole
SMILESCOC(=C(Oc1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N3O2/c1-23-16(12-2-4-13(18)5-3-12)17(22-11-20-10-21-22)24-15-8-6-14(19)7-9-15/h2-11H,1H3
InChIKeyFAHRXBFZNKNRIZ-UHFFFAOYSA-N
XLogP4.59
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole?
The IUPAC name of 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole (CID 70574002) is 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole is COC(=C(Oc1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole?
The InChIKey is FAHRXBFZNKNRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c1-23-16(12-2-4-13(18)5-3-12)17(22-11-20-10-21-22)24-15-8-6-14(19)7-9-15/h2-11H,1H3.
What are the key properties of 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole?
1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole has a molecular weight of 362.22 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole is sourced from PubChem (CID 70574002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).