5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C10H10FN5OS — CID 55232113

IUPAC5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCc1nc(Sc2ccc(F)cc2/C(N)=N/O)n[nH]1
InChIInChI=1S/C10H10FN5OS/c1-5-13-10(15-14-5)18-8-3-2-6(11)4-7(8)9(12)16-17/h2-4,17H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyKLHQEUMAYDZFAQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.50
Rot. Bonds3

About 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 55232113) has the molecular formula C10H10FN5OS and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID55232113
Molecular FormulaC10H10FN5OS
Molecular Weight267.29 g/mol
Exact Mass267.06
IUPAC Name5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCc1nc(Sc2ccc(F)cc2/C(N)=N/O)n[nH]1
InChIInChI=1S/C10H10FN5OS/c1-5-13-10(15-14-5)18-8-3-2-6(11)4-7(8)9(12)16-17/h2-4,17H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyKLHQEUMAYDZFAQ-UHFFFAOYSA-N
XLogP1.50
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.50
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 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 55232113) is 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is Cc1nc(Sc2ccc(F)cc2/C(N)=N/O)n[nH]1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is KLHQEUMAYDZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5OS/c1-5-13-10(15-14-5)18-8-3-2-6(11)4-7(8)9(12)16-17/h2-4,17H,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 267.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 55232113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).