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

C13H13Cl2N3O3 — CID 14276943

IUPAC2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H13Cl2N3O3/c1-6(2)21-11-5-10(8(14)4-9(11)15)18-13(20)16-12(19)7(3)17-18/h4-6H,1-3H3,(H,16,19,20)
InChIKeyZPTIPJIZUZKOQP-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.32
Rot. Bonds3

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

2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14276943) has the molecular formula C13H13Cl2N3O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
PubChem CID14276943
Molecular FormulaC13H13Cl2N3O3
Molecular Weight330.17 g/mol
Exact Mass329.03
IUPAC Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H13Cl2N3O3/c1-6(2)21-11-5-10(8(14)4-9(11)15)18-13(20)16-12(19)7(3)17-18/h4-6H,1-3H3,(H,16,19,20)
InChIKeyZPTIPJIZUZKOQP-UHFFFAOYSA-N
XLogP2.32
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione (CID 14276943) is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione is Cc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZPTIPJIZUZKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-6(2)21-11-5-10(8(14)4-9(11)15)18-13(20)16-12(19)7(3)17-18/h4-6H,1-3H3,(H,16,19,20).
What are the key properties of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione?
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 330.17 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14276943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).