2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

C11H12F2N4O2S — CID 61003995

IUPAC2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H12F2N4O2S/c1-17-7-15-16-10(17)6-14-8-4-2-3-5-9(8)20(18,19)11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyLYFAUIRFSRHZSR-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.42
Rot. Bonds5

About 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 61003995) has the molecular formula C11H12F2N4O2S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID61003995
Molecular FormulaC11H12F2N4O2S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H12F2N4O2S/c1-17-7-15-16-10(17)6-14-8-4-2-3-5-9(8)20(18,19)11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyLYFAUIRFSRHZSR-UHFFFAOYSA-N
XLogP1.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]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 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 61003995) is 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1CNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is LYFAUIRFSRHZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2S/c1-17-7-15-16-10(17)6-14-8-4-2-3-5-9(8)20(18,19)11(12)13/h2-5,7,11,14H,6H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 302.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 61003995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).