2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C11H12FN5OS — CID 55232708

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nnc(Sc2ccc(F)cc2/C(N)=N/O)n1C
InChIInChI=1S/C11H12FN5OS/c1-6-14-15-11(17(6)2)19-9-4-3-7(12)5-8(9)10(13)16-18/h3-5,18H,1-2H3,(H2,13,16)
InChIKeyLTPGXKWXAXCQFD-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.51
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 55232708) has the molecular formula C11H12FN5OS and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID55232708
Molecular FormulaC11H12FN5OS
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1nnc(Sc2ccc(F)cc2/C(N)=N/O)n1C
InChIInChI=1S/C11H12FN5OS/c1-6-14-15-11(17(6)2)19-9-4-3-7(12)5-8(9)10(13)16-18/h3-5,18H,1-2H3,(H2,13,16)
InChIKeyLTPGXKWXAXCQFD-UHFFFAOYSA-N
XLogP1.51
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.51
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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 55232708) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is Cc1nnc(Sc2ccc(F)cc2/C(N)=N/O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is LTPGXKWXAXCQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5OS/c1-6-14-15-11(17(6)2)19-9-4-3-7(12)5-8(9)10(13)16-18/h3-5,18H,1-2H3,(H2,13,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 281.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 55232708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).