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

C12H14F2N4O2S — CID 62119220

IUPAC4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1nncn1C
InChIInChI=1S/C12H14F2N4O2S/c1-8(11-17-15-7-18(11)2)16-9-3-5-10(6-4-9)21(19,20)12(13)14/h3-8,12,16H,1-2H3
InChIKeyMCLBCZRRFHALQH-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.98
Rot. Bonds5

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

4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline (PubChem CID 62119220) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
PubChem CID62119220
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1nncn1C
InChIInChI=1S/C12H14F2N4O2S/c1-8(11-17-15-7-18(11)2)16-9-3-5-10(6-4-9)21(19,20)12(13)14/h3-8,12,16H,1-2H3
InChIKeyMCLBCZRRFHALQH-UHFFFAOYSA-N
XLogP1.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline (CID 62119220) is 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1nncn1C.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
The InChIKey is MCLBCZRRFHALQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-8(11-17-15-7-18(11)2)16-9-3-5-10(6-4-9)21(19,20)12(13)14/h3-8,12,16H,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline?
4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline has a molecular weight of 316.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline is sourced from PubChem (CID 62119220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).