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

C9H9N7O2S — CID 107786044

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H9N7O2S/c1-16-9(14-6(17)7(18)15-16)19-8-4(5(10)11)12-2-3-13-8/h2-3H,1H3,(H3,10,11)(H,15,18)
InChIKeyDJOYYFWPGBOCCR-UHFFFAOYSA-N
MW279.28 g/mol
LogP-1.31
Rot. Bonds3

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

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide (PubChem CID 107786044) has the molecular formula C9H9N7O2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide
PubChem CID107786044
Molecular FormulaC9H9N7O2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C9H9N7O2S/c1-16-9(14-6(17)7(18)15-16)19-8-4(5(10)11)12-2-3-13-8/h2-3H,1H3,(H3,10,11)(H,15,18)
InChIKeyDJOYYFWPGBOCCR-UHFFFAOYSA-N
XLogP-1.31
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 107786082
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 107786051
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboximidamide
CID 107786027
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-6-methylsulfanylbenzenecarboximidamide
CID 107786046
3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 107785716
3-(2-amino-5-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785248
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786069
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
CID 107786081
2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786071
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide
CID 62685597
2-methyl-3-[5-methyl-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785336
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-3-phenylpropanimidamide
CID 107786058

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide (CID 107786044) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide?
The InChIKey is DJOYYFWPGBOCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O2S/c1-16-9(14-6(17)7(18)15-16)19-8-4(5(10)11)12-2-3-13-8/h2-3H,1H3,(H3,10,11)(H,15,18).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide has a molecular weight of 279.28 g/mol, XLogP of -1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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)sulfanyl]pyrazine-2-carboximidamide is sourced from PubChem (CID 107786044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).