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

C11H12FN5OS — CID 43187782

IUPAC3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCn1cnnc1SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C11H12FN5OS/c1-17-6-14-15-11(17)19-5-8-3-2-7(4-9(8)12)10(13)16-18/h2-4,6,18H,5H2,1H3,(H2,13,16)
InChIKeyJFDWBSBJULNJGI-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.34
Rot. Bonds4

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

3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 43187782) has the molecular formula C11H12FN5OS and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID43187782
Molecular FormulaC11H12FN5OS
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCn1cnnc1SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C11H12FN5OS/c1-17-6-14-15-11(17)19-5-8-3-2-7(4-9(8)12)10(13)16-18/h2-4,6,18H,5H2,1H3,(H2,13,16)
InChIKeyJFDWBSBJULNJGI-UHFFFAOYSA-N
XLogP1.34
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 43187782) is 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide is Cn1cnnc1SCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is JFDWBSBJULNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5OS/c1-17-6-14-15-11(17)19-5-8-3-2-7(4-9(8)12)10(13)16-18/h2-4,6,18H,5H2,1H3,(H2,13,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 281.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 43187782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).