3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine

C13H13Cl2N3O — CID 81035827

IUPAC3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine
SMILESCc1cc(Oc2nc(Cl)nnc2Cl)ccc1C(C)C
InChIInChI=1S/C13H13Cl2N3O/c1-7(2)10-5-4-9(6-8(10)3)19-12-11(14)17-18-13(15)16-12/h4-7H,1-3H3
InChIKeyQFSULMPXNARSNG-UHFFFAOYSA-N
MW298.17 g/mol
LogP4.40
Rot. Bonds3

About 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine

3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine (PubChem CID 81035827) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine
PubChem CID81035827
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine
SMILESCc1cc(Oc2nc(Cl)nnc2Cl)ccc1C(C)C
InChIInChI=1S/C13H13Cl2N3O/c1-7(2)10-5-4-9(6-8(10)3)19-12-11(14)17-18-13(15)16-12/h4-7H,1-3H3
InChIKeyQFSULMPXNARSNG-UHFFFAOYSA-N
XLogP4.40
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine (CID 81035827) is 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine is Cc1cc(Oc2nc(Cl)nnc2Cl)ccc1C(C)C.
What is the InChIKey of 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine?
The InChIKey is QFSULMPXNARSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-7(2)10-5-4-9(6-8(10)3)19-12-11(14)17-18-13(15)16-12/h4-7H,1-3H3.
What are the key properties of 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine?
3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine has a molecular weight of 298.17 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(3-methyl-4-propan-2-ylphenoxy)-1,2,4-triazine is sourced from PubChem (CID 81035827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).