2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide

C11H12FN5S — CID 107118452

IUPAC2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nncn2C)c1F
InChIInChI=1S/C11H12FN5S/c1-17-6-15-16-11(17)18-5-7-3-2-4-8(9(7)12)10(13)14/h2-4,6H,5H2,1H3,(H3,13,14)
InChIKeyBVABZIRYOXYQEA-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.53
Rot. Bonds4

About 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide

2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107118452) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107118452
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nncn2C)c1F
InChIInChI=1S/C11H12FN5S/c1-17-6-15-16-11(17)18-5-7-3-2-4-8(9(7)12)10(13)14/h2-4,6H,5H2,1H3,(H3,13,14)
InChIKeyBVABZIRYOXYQEA-UHFFFAOYSA-N
XLogP1.53
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N'-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118364
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 107349767
2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786071
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118462
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 107118062
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118516
2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118507
2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107118520

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 107118452) is 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSc2nncn2C)c1F.
What is the InChIKey of 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is BVABZIRYOXYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c1-17-6-15-16-11(17)18-5-7-3-2-4-8(9(7)12)10(13)14/h2-4,6H,5H2,1H3,(H3,13,14).
What are the key properties of 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 265.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107118452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).