3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C9H8F2N4S — CID 63735678

IUPAC3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncn[nH]2)c(C(F)F)c1
InChIInChI=1S/C9H8F2N4S/c10-8(11)6-3-5(12)1-2-7(6)16-9-13-4-14-15-9/h1-4,8H,12H2,(H,13,14,15)
InChIKeyICLBGGGZQPIYSG-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.48
Rot. Bonds3

About 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 63735678) has the molecular formula C9H8F2N4S and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID63735678
Molecular FormulaC9H8F2N4S
Molecular Weight242.25 g/mol
Exact Mass242.04
IUPAC Name3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncn[nH]2)c(C(F)F)c1
InChIInChI=1S/C9H8F2N4S/c10-8(11)6-3-5(12)1-2-7(6)16-9-13-4-14-15-9/h1-4,8H,12H2,(H,13,14,15)
InChIKeyICLBGGGZQPIYSG-UHFFFAOYSA-N
XLogP2.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)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-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 63735678) is 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Nc1ccc(Sc2ncn[nH]2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is ICLBGGGZQPIYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4S/c10-8(11)6-3-5(12)1-2-7(6)16-9-13-4-14-15-9/h1-4,8H,12H2,(H,13,14,15).
What are the key properties of 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 242.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 63735678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).