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

C9H8F2N4S — CID 61346081

IUPAC3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2c(F)cc(N)cc2F)n[nH]1
InChIInChI=1S/C9H8F2N4S/c1-4-13-9(15-14-4)16-8-6(10)2-5(12)3-7(8)11/h2-3H,12H2,1H3,(H,13,14,15)
InChIKeyGVAAZJBZVKUFLU-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.12
Rot. Bonds2

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

3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 61346081) has the molecular formula C9H8F2N4S and a molecular weight of 242.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID61346081
Molecular FormulaC9H8F2N4S
Molecular Weight242.25 g/mol
Exact Mass242.04
IUPAC Name3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2c(F)cc(N)cc2F)n[nH]1
InChIInChI=1S/C9H8F2N4S/c1-4-13-9(15-14-4)16-8-6(10)2-5(12)3-7(8)11/h2-3H,12H2,1H3,(H,13,14,15)
InChIKeyGVAAZJBZVKUFLU-UHFFFAOYSA-N
XLogP2.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 61346081) is 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nc(Sc2c(F)cc(N)cc2F)n[nH]1.
What is the InChIKey of 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is GVAAZJBZVKUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4S/c1-4-13-9(15-14-4)16-8-6(10)2-5(12)3-7(8)11/h2-3H,12H2,1H3,(H,13,14,15).
What are the key properties of 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 242.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 61346081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).