3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide

C11H12N6O2S — CID 107786082

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H12N6O2S/c1-17-11(15-9(18)10(19)16-17)20-5-6-3-2-4-14-7(6)8(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,16,19)
InChIKeyXCVJZQXETXOOOC-UHFFFAOYSA-N
MW292.32 g/mol
LogP-0.56
Rot. Bonds4

About 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide (PubChem CID 107786082) has the molecular formula C11H12N6O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
PubChem CID107786082
Molecular FormulaC11H12N6O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H12N6O2S/c1-17-11(15-9(18)10(19)16-17)20-5-6-3-2-4-14-7(6)8(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,16,19)
InChIKeyXCVJZQXETXOOOC-UHFFFAOYSA-N
XLogP-0.56
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide (CID 107786082) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ncccc1CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide?
The InChIKey is XCVJZQXETXOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S/c1-17-11(15-9(18)10(19)16-17)20-5-6-3-2-4-14-7(6)8(12)13/h2-4H,5H2,1H3,(H3,12,13)(H,16,19).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide has a molecular weight of 292.32 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide is sourced from PubChem (CID 107786082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).