4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide

C11H12FN5S — CID 55223784

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C11H12FN5S/c1-6-15-16-11(17(6)2)18-9-4-3-7(10(13)14)5-8(9)12/h3-5H,1-2H3,(H3,13,14)
InChIKeyMZHYZUONMYGQKK-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.70
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide (PubChem CID 55223784) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
PubChem CID55223784
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C11H12FN5S/c1-6-15-16-11(17(6)2)18-9-4-3-7(10(13)14)5-8(9)12/h3-5H,1-2H3,(H3,13,14)
InChIKeyMZHYZUONMYGQKK-UHFFFAOYSA-N
XLogP1.70
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide (CID 55223784) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nnc(C)n2C)c(F)c1.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The InChIKey is MZHYZUONMYGQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c1-6-15-16-11(17(6)2)18-9-4-3-7(10(13)14)5-8(9)12/h3-5H,1-2H3,(H3,13,14).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide has a molecular weight of 265.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 55223784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).