6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione

C11H13N5O2 — CID 103110996

IUPAC6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCc1c(N)cccc1CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O2/c1-6-7(3-2-4-8(6)12)5-13-9-10(17)14-11(18)16-15-9/h2-4H,5,12H2,1H3,(H,13,15)(H2,14,16,17,18)
InChIKeyYLIJABNUKVYWNA-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.04
Rot. Bonds3

About 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione

6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 103110996) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID103110996
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCc1c(N)cccc1CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O2/c1-6-7(3-2-4-8(6)12)5-13-9-10(17)14-11(18)16-15-9/h2-4H,5,12H2,1H3,(H,13,15)(H2,14,16,17,18)
InChIKeyYLIJABNUKVYWNA-UHFFFAOYSA-N
XLogP-0.04
TPSA116.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione (CID 103110996) is 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione is Cc1c(N)cccc1CNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is YLIJABNUKVYWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-6-7(3-2-4-8(6)12)5-13-9-10(17)14-11(18)16-15-9/h2-4H,5,12H2,1H3,(H,13,15)(H2,14,16,17,18).
What are the key properties of 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione?
6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 247.26 g/mol, XLogP of -0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 103110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).