3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one

C10H8Cl2N4O — CID 135464397

IUPAC3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H8Cl2N4O/c1-5-9(17)14-10(16-15-5)13-8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H2,13,14,16,17)
InChIKeyPDJCUMUYULGJOO-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.52
Rot. Bonds2

About 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one

3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135464397) has the molecular formula C10H8Cl2N4O and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135464397
Molecular FormulaC10H8Cl2N4O
Molecular Weight271.11 g/mol
Exact Mass270.01
IUPAC Name3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H8Cl2N4O/c1-5-9(17)14-10(16-15-5)13-8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H2,13,14,16,17)
InChIKeyPDJCUMUYULGJOO-UHFFFAOYSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one (CID 135464397) is 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is PDJCUMUYULGJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O/c1-5-9(17)14-10(16-15-5)13-8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H2,13,14,16,17).
What are the key properties of 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one?
3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 271.11 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).