3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline

C9H9FN4S — CID 61345884

IUPAC3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2F)n[nH]1
InChIInChI=1S/C9H9FN4S/c1-5-12-9(14-13-5)15-8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyMJTXUXNPWMZZNG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.99
Rot. Bonds2

About 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline

3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 61345884) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID61345884
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2F)n[nH]1
InChIInChI=1S/C9H9FN4S/c1-5-12-9(14-13-5)15-8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyMJTXUXNPWMZZNG-UHFFFAOYSA-N
XLogP1.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 61345884) is 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nc(Sc2ccc(N)cc2F)n[nH]1.
What is the InChIKey of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is MJTXUXNPWMZZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c1-5-12-9(14-13-5)15-8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 224.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 61345884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).