3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine

C11H10ClN3O — CID 114999699

IUPAC3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine
SMILESCc1ccc(Oc2cnnc(Cl)n2)cc1C
InChIInChI=1S/C11H10ClN3O/c1-7-3-4-9(5-8(7)2)16-10-6-13-15-11(12)14-10/h3-6H,1-2H3
InChIKeyZHIHOWAJBYAORI-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.93
Rot. Bonds2

About 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine

3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine (PubChem CID 114999699) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine
PubChem CID114999699
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine
SMILESCc1ccc(Oc2cnnc(Cl)n2)cc1C
InChIInChI=1S/C11H10ClN3O/c1-7-3-4-9(5-8(7)2)16-10-6-13-15-11(12)14-10/h3-6H,1-2H3
InChIKeyZHIHOWAJBYAORI-UHFFFAOYSA-N
XLogP2.93
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine?
The IUPAC name of 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine (CID 114999699) is 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine.
What is the SMILES notation for 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine?
The canonical SMILES for 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine is Cc1ccc(Oc2cnnc(Cl)n2)cc1C.
What is the InChIKey of 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine?
The InChIKey is ZHIHOWAJBYAORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-3-4-9(5-8(7)2)16-10-6-13-15-11(12)14-10/h3-6H,1-2H3.
What are the key properties of 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine?
3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine has a molecular weight of 235.67 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethylphenoxy)-1,2,4-triazine is sourced from PubChem (CID 114999699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).