3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide

C10H10FN5OS — CID 43187667

IUPAC3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CSc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H10FN5OS/c11-8-3-6(9(12)16-17)1-2-7(8)4-18-10-13-5-14-15-10/h1-3,5,17H,4H2,(H2,12,16)(H,13,14,15)
InChIKeyMTKCAUMDYJWIDV-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.33
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 43187667) has the molecular formula C10H10FN5OS and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID43187667
Molecular FormulaC10H10FN5OS
Molecular Weight267.29 g/mol
Exact Mass267.06
IUPAC Name3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CSc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H10FN5OS/c11-8-3-6(9(12)16-17)1-2-7(8)4-18-10-13-5-14-15-10/h1-3,5,17H,4H2,(H2,12,16)(H,13,14,15)
InChIKeyMTKCAUMDYJWIDV-UHFFFAOYSA-N
XLogP1.33
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide (CID 43187667) is 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide is N/C(=N\O)c1ccc(CSc2ncn[nH]2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is MTKCAUMDYJWIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5OS/c11-8-3-6(9(12)16-17)1-2-7(8)4-18-10-13-5-14-15-10/h1-3,5,17H,4H2,(H2,12,16)(H,13,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 267.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 43187667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).