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

C12H13N5O2S — CID 107786069

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nc(=O)c(=O)[nH]n2C)c1
InChIInChI=1S/C12H13N5O2S/c1-17-12(15-10(18)11(19)16-17)20-6-7-3-2-4-8(5-7)9(13)14/h2-5H,6H2,1H3,(H3,13,14)(H,16,19)
InChIKeyUJRONUVCNWGTTD-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.04
Rot. Bonds4

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

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107786069) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107786069
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nc(=O)c(=O)[nH]n2C)c1
InChIInChI=1S/C12H13N5O2S/c1-17-12(15-10(18)11(19)16-17)20-6-7-3-2-4-8(5-7)9(13)14/h2-5H,6H2,1H3,(H3,13,14)(H,16,19)
InChIKeyUJRONUVCNWGTTD-UHFFFAOYSA-N
XLogP0.04
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]benzenecarboximidamide?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 107786069) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSc2nc(=O)c(=O)[nH]n2C)c1.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is UJRONUVCNWGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-17-12(15-10(18)11(19)16-17)20-6-7-3-2-4-8(5-7)9(13)14/h2-5H,6H2,1H3,(H3,13,14)(H,16,19).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 291.34 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]benzenecarboximidamide is sourced from PubChem (CID 107786069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).