N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide

C5H6N4O3 — CID 136628558

IUPACN-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide
SMILESCNC(=O)c1n[nH]c(=O)c(=O)[nH]1
InChIInChI=1S/C5H6N4O3/c1-6-3(10)2-7-4(11)5(12)9-8-2/h1H3,(H,6,10)(H,9,12)(H,7,8,11)
InChIKeyBAEPGRZTZCFAAS-UHFFFAOYSA-N
MW170.13 g/mol
LogP-2.18
Rot. Bonds1

About N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide

N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 136628558) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID136628558
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC NameN-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide
SMILESCNC(=O)c1n[nH]c(=O)c(=O)[nH]1
InChIInChI=1S/C5H6N4O3/c1-6-3(10)2-7-4(11)5(12)9-8-2/h1H3,(H,6,10)(H,9,12)(H,7,8,11)
InChIKeyBAEPGRZTZCFAAS-UHFFFAOYSA-N
XLogP-2.18
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-2.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide (CID 136628558) is N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide is CNC(=O)c1n[nH]c(=O)c(=O)[nH]1.
What is the InChIKey of N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is BAEPGRZTZCFAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-6-3(10)2-7-4(11)5(12)9-8-2/h1H3,(H,6,10)(H,9,12)(H,7,8,11).
What are the key properties of N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide?
N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 170.13 g/mol, XLogP of -2.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5,6-dioxo-1,4-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 136628558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).