N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C13H15F3N4O2S — CID 47090021

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N4O2S/c1-3-20-8-17-19-12(20)7-18-23(21,22)10-5-4-9(2)11(6-10)13(14,15)16/h4-6,8,18H,3,7H2,1-2H3
InChIKeyBRUBLNDDRFPRFZ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.10
Rot. Bonds5

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 47090021) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID47090021
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N4O2S/c1-3-20-8-17-19-12(20)7-18-23(21,22)10-5-4-9(2)11(6-10)13(14,15)16/h4-6,8,18H,3,7H2,1-2H3
InChIKeyBRUBLNDDRFPRFZ-UHFFFAOYSA-N
XLogP2.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 47090021) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BRUBLNDDRFPRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-3-20-8-17-19-12(20)7-18-23(21,22)10-5-4-9(2)11(6-10)13(14,15)16/h4-6,8,18H,3,7H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 348.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 47090021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).