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

C12H14F2N4O2S — CID 63330189

IUPAC4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCn1cnnc1CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H14F2N4O2S/c1-18-8-16-17-11(18)6-7-15-9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,8,12,15H,6-7H2,1H3
InChIKeyACNSUBIDANPTEL-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.47
Rot. Bonds6

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

4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline (PubChem CID 63330189) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
PubChem CID63330189
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCn1cnnc1CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H14F2N4O2S/c1-18-8-16-17-11(18)6-7-15-9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,8,12,15H,6-7H2,1H3
InChIKeyACNSUBIDANPTEL-UHFFFAOYSA-N
XLogP1.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline (CID 63330189) is 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline is Cn1cnnc1CCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The InChIKey is ACNSUBIDANPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-18-8-16-17-11(18)6-7-15-9-2-4-10(5-3-9)21(19,20)12(13)14/h2-5,8,12,15H,6-7H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline has a molecular weight of 316.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline is sourced from PubChem (CID 63330189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).