2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride

C12H12ClF3N4O2S — CID 174714241

IUPAC2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)c(-n2nc(C(F)(F)F)nc2N)cc1C
InChIInChI=1S/C12H12ClF3N4O2S/c1-3-7-5-9(23(13,21)22)8(4-6(7)2)20-11(17)18-10(19-20)12(14,15)16/h4-5H,3H2,1-2H3,(H2,17,18,19)
InChIKeyQGNIRLZUJABDII-UHFFFAOYSA-N
MW368.77 g/mol
LogP2.67
Rot. Bonds3

About 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride

2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride (PubChem CID 174714241) has the molecular formula C12H12ClF3N4O2S and a molecular weight of 368.77 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
PubChem CID174714241
Molecular FormulaC12H12ClF3N4O2S
Molecular Weight368.77 g/mol
Exact Mass368.03
IUPAC Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
SMILESCCc1cc(S(=O)(=O)Cl)c(-n2nc(C(F)(F)F)nc2N)cc1C
InChIInChI=1S/C12H12ClF3N4O2S/c1-3-7-5-9(23(13,21)22)8(4-6(7)2)20-11(17)18-10(19-20)12(14,15)16/h4-5H,3H2,1-2H3,(H2,17,18,19)
InChIKeyQGNIRLZUJABDII-UHFFFAOYSA-N
XLogP2.67
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455344
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol;1,1,1-trifluoro-2-(2,2,2-trifluoroethylsulfinyl)ethane
CID 159666447
2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714305
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride?
The IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride (CID 174714241) is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride is CCc1cc(S(=O)(=O)Cl)c(-n2nc(C(F)(F)F)nc2N)cc1C.
What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride?
The InChIKey is QGNIRLZUJABDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O2S/c1-3-7-5-9(23(13,21)22)8(4-6(7)2)20-11(17)18-10(19-20)12(14,15)16/h4-5H,3H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride?
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride has a molecular weight of 368.77 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 174714241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).