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

C11H12F2N4O2S — CID 61004107

IUPAC4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H12F2N4O2S/c1-17-7-15-16-10(17)6-14-8-2-4-9(5-3-8)20(18,19)11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyBNIFPUUNBFXYQG-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.42
Rot. Bonds5

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

4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 61004107) has the molecular formula C11H12F2N4O2S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID61004107
Molecular FormulaC11H12F2N4O2S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H12F2N4O2S/c1-17-7-15-16-10(17)6-14-8-2-4-9(5-3-8)20(18,19)11(12)13/h2-5,7,11,14H,6H2,1H3
InChIKeyBNIFPUUNBFXYQG-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 4-(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 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 61004107) is 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is BNIFPUUNBFXYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2S/c1-17-7-15-16-10(17)6-14-8-2-4-9(5-3-8)20(18,19)11(12)13/h2-5,7,11,14H,6H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
4-(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 4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 61004107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).