1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione

C7H13N4O2+ — CID 161255746

IUPAC1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione
SMILESCc1c(=O)[nH]c(=O)[nH][n+]1CC(C)N
InChIInChI=1S/C7H12N4O2/c1-4(8)3-11-5(2)6(12)9-7(13)10-11/h4H,3,8H2,1-2H3,(H-,9,10,12,13)/p+1
InChIKeyFYWFVISOWUIZQS-UHFFFAOYSA-O
MW185.21 g/mol
LogP-1.99
Rot. Bonds2

About 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione

1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione (PubChem CID 161255746) has the molecular formula C7H13N4O2+ and a molecular weight of 185.21 g/mol. Its IUPAC name is 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione.

Molecular Properties

Compound Name1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione
PubChem CID161255746
Molecular FormulaC7H13N4O2+
Molecular Weight185.21 g/mol
Exact Mass185.10
IUPAC Name1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione
SMILESCc1c(=O)[nH]c(=O)[nH][n+]1CC(C)N
InChIInChI=1S/C7H12N4O2/c1-4(8)3-11-5(2)6(12)9-7(13)10-11/h4H,3,8H2,1-2H3,(H-,9,10,12,13)/p+1
InChIKeyFYWFVISOWUIZQS-UHFFFAOYSA-O
XLogP-1.99
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The IUPAC name of 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione (CID 161255746) is 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione.
What is the SMILES notation for 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The canonical SMILES for 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione is Cc1c(=O)[nH]c(=O)[nH][n+]1CC(C)N.
What is the InChIKey of 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The InChIKey is FYWFVISOWUIZQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N4O2/c1-4(8)3-11-5(2)6(12)9-7(13)10-11/h4H,3,8H2,1-2H3,(H-,9,10,12,13)/p+1.
What are the key properties of 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione?
1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione has a molecular weight of 185.21 g/mol, XLogP of -1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione is sourced from PubChem (CID 161255746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).