3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline

C14H10Cl2N4O — CID 106891048

IUPAC3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline
SMILESNc1cc(Cl)c(Oc2ncn(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C14H10Cl2N4O/c15-11-6-9(17)7-12(16)13(11)21-14-18-8-20(19-14)10-4-2-1-3-5-10/h1-8H,17H2
InChIKeyOVKQEXZXJDTKFK-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.95
Rot. Bonds3

About 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline

3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline (PubChem CID 106891048) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline
PubChem CID106891048
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline
SMILESNc1cc(Cl)c(Oc2ncn(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C14H10Cl2N4O/c15-11-6-9(17)7-12(16)13(11)21-14-18-8-20(19-14)10-4-2-1-3-5-10/h1-8H,17H2
InChIKeyOVKQEXZXJDTKFK-UHFFFAOYSA-N
XLogP3.95
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline?
The IUPAC name of 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline (CID 106891048) is 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline.
What is the SMILES notation for 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline?
The canonical SMILES for 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline is Nc1cc(Cl)c(Oc2ncn(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline?
The InChIKey is OVKQEXZXJDTKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c15-11-6-9(17)7-12(16)13(11)21-14-18-8-20(19-14)10-4-2-1-3-5-10/h1-8H,17H2.
What are the key properties of 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline?
3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline has a molecular weight of 321.17 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(1-phenyl-1,2,4-triazol-3-yl)oxy]aniline is sourced from PubChem (CID 106891048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).