6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione

C13H15N5O2 — CID 60876858

IUPAC6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1CN(c1n[nH]c(=O)[nH]c1=O)C1CC1
InChIInChI=1S/C13H15N5O2/c14-10-4-2-1-3-8(10)7-18(9-5-6-9)11-12(19)15-13(20)17-16-11/h1-4,9H,5-7,14H2,(H2,15,17,19,20)
InChIKeyIKUOTKMWCYWHMK-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.21
Rot. Bonds4

About 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione

6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 60876858) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID60876858
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1CN(c1n[nH]c(=O)[nH]c1=O)C1CC1
InChIInChI=1S/C13H15N5O2/c14-10-4-2-1-3-8(10)7-18(9-5-6-9)11-12(19)15-13(20)17-16-11/h1-4,9H,5-7,14H2,(H2,15,17,19,20)
InChIKeyIKUOTKMWCYWHMK-UHFFFAOYSA-N
XLogP0.21
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
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-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione (CID 60876858) is 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione is Nc1ccccc1CN(c1n[nH]c(=O)[nH]c1=O)C1CC1.
What is the InChIKey of 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is IKUOTKMWCYWHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-10-4-2-1-3-8(10)7-18(9-5-6-9)11-12(19)15-13(20)17-16-11/h1-4,9H,5-7,14H2,(H2,15,17,19,20).
What are the key properties of 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione?
6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 273.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminophenyl)methyl-cyclopropylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60876858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).