N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide

C6H11N5O4S — CID 43431820

IUPACN-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H11N5O4S/c1-16(14,15)8-3-2-7-4-5(12)9-6(13)11-10-4/h8H,2-3H2,1H3,(H,7,10)(H2,9,11,12,13)
InChIKeyYMQRXJLKAAORDD-UHFFFAOYSA-N
MW249.25 g/mol
LogP-2.58
Rot. Bonds5

About N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide

N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide (PubChem CID 43431820) has the molecular formula C6H11N5O4S and a molecular weight of 249.25 g/mol. Its IUPAC name is N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide
PubChem CID43431820
Molecular FormulaC6H11N5O4S
Molecular Weight249.25 g/mol
Exact Mass249.05
IUPAC NameN-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H11N5O4S/c1-16(14,15)8-3-2-7-4-5(12)9-6(13)11-10-4/h8H,2-3H2,1H3,(H,7,10)(H2,9,11,12,13)
InChIKeyYMQRXJLKAAORDD-UHFFFAOYSA-N
XLogP-2.58
TPSA136.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide (CID 43431820) is N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide?
The InChIKey is YMQRXJLKAAORDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O4S/c1-16(14,15)8-3-2-7-4-5(12)9-6(13)11-10-4/h8H,2-3H2,1H3,(H,7,10)(H2,9,11,12,13).
What are the key properties of N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide?
N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide has a molecular weight of 249.25 g/mol, XLogP of -2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 43431820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).