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

C11H13N5O — CID 753531

IUPAC4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(NCc2ccccc2)n(N)c1=O
InChIInChI=1S/C11H13N5O/c1-8-10(17)16(12)11(15-14-8)13-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3,(H,13,15)
InChIKeyAPYVATVANXPYGM-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.27
Rot. Bonds3

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

4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one (PubChem CID 753531) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one
PubChem CID753531
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(NCc2ccccc2)n(N)c1=O
InChIInChI=1S/C11H13N5O/c1-8-10(17)16(12)11(15-14-8)13-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3,(H,13,15)
InChIKeyAPYVATVANXPYGM-UHFFFAOYSA-N
XLogP0.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one (CID 753531) is 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one is Cc1nnc(NCc2ccccc2)n(N)c1=O.
What is the InChIKey of 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one?
The InChIKey is APYVATVANXPYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-8-10(17)16(12)11(15-14-8)13-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3,(H,13,15).
What are the key properties of 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one?
4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one has a molecular weight of 231.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(benzylamino)-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 753531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).