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

C9H8FN5OS — CID 43658474

IUPAC3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C9H8FN5OS/c10-6-3-5(8(11)15-16)1-2-7(6)17-9-12-4-13-14-9/h1-4,16H,(H2,11,15)(H,12,13,14)
InChIKeyGYAXPTCFORMDKP-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.19
Rot. Bonds3

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

3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide (PubChem CID 43658474) has the molecular formula C9H8FN5OS and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide
PubChem CID43658474
Molecular FormulaC9H8FN5OS
Molecular Weight253.26 g/mol
Exact Mass253.04
IUPAC Name3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C9H8FN5OS/c10-6-3-5(8(11)15-16)1-2-7(6)17-9-12-4-13-14-9/h1-4,16H,(H2,11,15)(H,12,13,14)
InChIKeyGYAXPTCFORMDKP-UHFFFAOYSA-N
XLogP1.19
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.19
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-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide (CID 43658474) is 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide is N/C(=N\O)c1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
The InChIKey is GYAXPTCFORMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5OS/c10-6-3-5(8(11)15-16)1-2-7(6)17-9-12-4-13-14-9/h1-4,16H,(H2,11,15)(H,12,13,14).
What are the key properties of 3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide has a molecular weight of 253.26 g/mol, XLogP of 1.19, 3 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-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 43658474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).