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

C9H9FN4S — CID 104602805

IUPAC5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCn1ncnc1Sc1ccc(F)cc1N
InChIInChI=1S/C9H9FN4S/c1-14-9(12-5-13-14)15-8-3-2-6(10)4-7(8)11/h2-5H,11H2,1H3
InChIKeyHHQSEHNPNBJDDZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.69
Rot. Bonds2

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

5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 104602805) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID104602805
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCn1ncnc1Sc1ccc(F)cc1N
InChIInChI=1S/C9H9FN4S/c1-14-9(12-5-13-14)15-8-3-2-6(10)4-7(8)11/h2-5H,11H2,1H3
InChIKeyHHQSEHNPNBJDDZ-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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Related Compounds

N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 104604291
(1R)-1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431911
[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanol
CID 104604417
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 104603206
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1H-indazol-5-amine
CID 107491518
1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431758
[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)phenyl]methanamine
CID 104603478
[5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 104603463
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114893494
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 104603360
(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748
1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431741

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 104602805) is 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is Cn1ncnc1Sc1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is HHQSEHNPNBJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c1-14-9(12-5-13-14)15-8-3-2-6(10)4-7(8)11/h2-5H,11H2,1H3.
What are the key properties of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
5-fluoro-2-[(2-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 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 104602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).