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

C12H12FN5O2S — CID 107786071

IUPAC2-fluoro-3-[(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)c1F
InChIInChI=1S/C12H12FN5O2S/c1-18-12(16-10(19)11(20)17-18)21-5-6-3-2-4-7(8(6)13)9(14)15/h2-4H,5H2,1H3,(H3,14,15)(H,17,20)
InChIKeyKJUXYRINMGQTPL-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.18
Rot. Bonds4

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

2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107786071) has the molecular formula C12H12FN5O2S and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107786071
Molecular FormulaC12H12FN5O2S
Molecular Weight309.33 g/mol
Exact Mass309.07
IUPAC Name2-fluoro-3-[(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)c1F
InChIInChI=1S/C12H12FN5O2S/c1-18-12(16-10(19)11(20)17-18)21-5-6-3-2-4-7(8(6)13)9(14)15/h2-4H,5H2,1H3,(H3,14,15)(H,17,20)
InChIKeyKJUXYRINMGQTPL-UHFFFAOYSA-N
XLogP0.18
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.18
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 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 107786071) is 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-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)c1F.
What is the InChIKey of 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is KJUXYRINMGQTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2S/c1-18-12(16-10(19)11(20)17-18)21-5-6-3-2-4-7(8(6)13)9(14)15/h2-4H,5H2,1H3,(H3,14,15)(H,17,20).
What are the key properties of 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide?
2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 309.33 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107786071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).