4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride

C14H17ClF4N4O3S — CID 174644760

IUPAC4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
SMILESCC(C)c1cc(Cl)c(-n2nc(C(F)(F)F)nc2N(C)C)cc1S(=O)(=O)O.F
InChIInChI=1S/C14H16ClF3N4O3S.FH/c1-7(2)8-5-9(15)10(6-11(8)26(23,24)25)22-13(21(3)4)19-12(20-22)14(16,17)18;/h5-7H,1-4H3,(H,23,24,25);1H
InChIKeyWSWJEXALLDQYKJ-UHFFFAOYSA-N
MW432.83 g/mol
LogP3.53
Rot. Bonds4

About 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride

4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride (PubChem CID 174644760) has the molecular formula C14H17ClF4N4O3S and a molecular weight of 432.83 g/mol. Its IUPAC name is 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride.

Molecular Properties

Compound Name4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
PubChem CID174644760
Molecular FormulaC14H17ClF4N4O3S
Molecular Weight432.83 g/mol
Exact Mass432.06
IUPAC Name4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
SMILESCC(C)c1cc(Cl)c(-n2nc(C(F)(F)F)nc2N(C)C)cc1S(=O)(=O)O.F
InChIInChI=1S/C14H16ClF3N4O3S.FH/c1-7(2)8-5-9(15)10(6-11(8)26(23,24)25)22-13(21(3)4)19-12(20-22)14(16,17)18;/h5-7H,1-4H3,(H,23,24,25);1H
InChIKeyWSWJEXALLDQYKJ-UHFFFAOYSA-N
XLogP3.53
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707
N,N-dimethyl-2-(4-methyl-5-phenyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 174706522
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride
CID 87455428
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455467
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557
6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226750
2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455382
6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226819
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride?
The IUPAC name of 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride (CID 174644760) is 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride.
What is the SMILES notation for 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride?
The canonical SMILES for 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride is CC(C)c1cc(Cl)c(-n2nc(C(F)(F)F)nc2N(C)C)cc1S(=O)(=O)O.F.
What is the InChIKey of 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride?
The InChIKey is WSWJEXALLDQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O3S.FH/c1-7(2)8-5-9(15)10(6-11(8)26(23,24)25)22-13(21(3)4)19-12(20-22)14(16,17)18;/h5-7H,1-4H3,(H,23,24,25);1H.
What are the key properties of 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride?
4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride has a molecular weight of 432.83 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride is sourced from PubChem (CID 174644760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).