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

C11H11ClN4O — CID 3538534

IUPAC5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1cc(Cl)ccc1Nc1nc(=O)[nH]nc1C
InChIInChI=1S/C11H11ClN4O/c1-6-5-8(12)3-4-9(6)13-10-7(2)15-16-11(17)14-10/h3-5H,1-2H3,(H2,13,14,16,17)
InChIKeyWFFFFLIRVHQMMC-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.18
Rot. Bonds2

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

5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 3538534) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID3538534
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1cc(Cl)ccc1Nc1nc(=O)[nH]nc1C
InChIInChI=1S/C11H11ClN4O/c1-6-5-8(12)3-4-9(6)13-10-7(2)15-16-11(17)14-10/h3-5H,1-2H3,(H2,13,14,16,17)
InChIKeyWFFFFLIRVHQMMC-UHFFFAOYSA-N
XLogP2.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one (CID 3538534) is 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one is Cc1cc(Cl)ccc1Nc1nc(=O)[nH]nc1C.
What is the InChIKey of 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is WFFFFLIRVHQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-6-5-8(12)3-4-9(6)13-10-7(2)15-16-11(17)14-10/h3-5H,1-2H3,(H2,13,14,16,17).
What are the key properties of 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one?
5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 250.69 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 3538534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).