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

C11H12FN5OS — CID 63424311

IUPAC2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide
SMILESCc1nnc(Sc2cc(C(N)=O)c(N)cc2F)n1C
InChIInChI=1S/C11H12FN5OS/c1-5-15-16-11(17(5)2)19-9-3-6(10(14)18)8(13)4-7(9)12/h3-4H,13H2,1-2H3,(H2,14,18)
InChIKeyGMZFLFLNJGQLFN-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.09
Rot. Bonds3

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

2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide (PubChem CID 63424311) has the molecular formula C11H12FN5OS and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide
PubChem CID63424311
Molecular FormulaC11H12FN5OS
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide
SMILESCc1nnc(Sc2cc(C(N)=O)c(N)cc2F)n1C
InChIInChI=1S/C11H12FN5OS/c1-5-15-16-11(17(5)2)19-9-3-6(10(14)18)8(13)4-7(9)12/h3-4H,13H2,1-2H3,(H2,14,18)
InChIKeyGMZFLFLNJGQLFN-UHFFFAOYSA-N
XLogP1.09
TPSA99.82 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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide?
The IUPAC name of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide (CID 63424311) is 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide.
What is the SMILES notation for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide?
The canonical SMILES for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide is Cc1nnc(Sc2cc(C(N)=O)c(N)cc2F)n1C.
What is the InChIKey of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide?
The InChIKey is GMZFLFLNJGQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5OS/c1-5-15-16-11(17(5)2)19-9-3-6(10(14)18)8(13)4-7(9)12/h3-4H,13H2,1-2H3,(H2,14,18).
What are the key properties of 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide?
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide has a molecular weight of 281.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide is sourced from PubChem (CID 63424311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).