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

C9H9FN4S — CID 28972789

IUPAC3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCn1cnnc1Sc1ccc(N)cc1F
InChIInChI=1S/C9H9FN4S/c1-14-5-12-13-9(14)15-8-3-2-6(11)4-7(8)10/h2-5H,11H2,1H3
InChIKeyDCTFQORHHDPOON-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.69
Rot. Bonds2

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

3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 28972789) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID28972789
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCn1cnnc1Sc1ccc(N)cc1F
InChIInChI=1S/C9H9FN4S/c1-14-5-12-13-9(14)15-8-3-2-6(11)4-7(8)10/h2-5H,11H2,1H3
InChIKeyDCTFQORHHDPOON-UHFFFAOYSA-N
XLogP1.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 28972789) is 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is Cn1cnnc1Sc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is DCTFQORHHDPOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c1-14-5-12-13-9(14)15-8-3-2-6(11)4-7(8)10/h2-5H,11H2,1H3.
What are the key properties of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 224.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 28972789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).