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

C11H12ClN5O — CID 1492850

IUPAC5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(N)c(=O)n(C)n1
InChIInChI=1S/C11H12ClN5O/c1-6-7(12)4-3-5-8(6)14-11-15-9(13)10(18)17(2)16-11/h3-5H,1-2H3,(H3,13,14,15,16)
InChIKeyPGMFQADVBFOFRK-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.46
Rot. Bonds2

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

5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one (PubChem CID 1492850) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one
PubChem CID1492850
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(N)c(=O)n(C)n1
InChIInChI=1S/C11H12ClN5O/c1-6-7(12)4-3-5-8(6)14-11-15-9(13)10(18)17(2)16-11/h3-5H,1-2H3,(H3,13,14,15,16)
InChIKeyPGMFQADVBFOFRK-UHFFFAOYSA-N
XLogP1.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one?
The IUPAC name of 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one (CID 1492850) is 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one.
What is the SMILES notation for 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one?
The canonical SMILES for 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one is Cc1c(Cl)cccc1Nc1nc(N)c(=O)n(C)n1.
What is the InChIKey of 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one?
The InChIKey is PGMFQADVBFOFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-6-7(12)4-3-5-8(6)14-11-15-9(13)10(18)17(2)16-11/h3-5H,1-2H3,(H3,13,14,15,16).
What are the key properties of 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one?
5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one has a molecular weight of 265.70 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-chloro-2-methylanilino)-1-methyl-1,2,4-triazin-6-one is sourced from PubChem (CID 1492850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).