2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine

C10H10F3N4O2S+ — CID 2340667

IUPAC2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine
SMILESCc1ccc(S(=O)(=O)[n+]2[nH]c(C(F)(F)F)nc2N)cc1
InChIInChI=1S/C10H9F3N4O2S/c1-6-2-4-7(5-3-6)20(18,19)17-9(14)15-8(16-17)10(11,12)13/h2-5H,1H3,(H2,14,15,16)/p+1
InChIKeyGZNOWRDSTIAUHP-UHFFFAOYSA-O
MW307.28 g/mol
LogP0.84
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine

2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine (PubChem CID 2340667) has the molecular formula C10H10F3N4O2S+ and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine
PubChem CID2340667
Molecular FormulaC10H10F3N4O2S+
Molecular Weight307.28 g/mol
Exact Mass307.05
IUPAC Name2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine
SMILESCc1ccc(S(=O)(=O)[n+]2[nH]c(C(F)(F)F)nc2N)cc1
InChIInChI=1S/C10H9F3N4O2S/c1-6-2-4-7(5-3-6)20(18,19)17-9(14)15-8(16-17)10(11,12)13/h2-5H,1H3,(H2,14,15,16)/p+1
InChIKeyGZNOWRDSTIAUHP-UHFFFAOYSA-O
XLogP0.84
TPSA92.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2340665
1-(3,5-Dimethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)sulfonylurea
CID 2268406
2,5-difluoro-4-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
CID 71917163
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
CID 13772887
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71854447
3-(cyanomethyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 121567928
3-(difluoromethyl)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 138018057
4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028882
N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 139473708
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-4-methylbenzenesulfonamide
CID 12143698
N-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-4-methylbenzenesulfonamide
CID 12143699
4-methyl-N-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]benzenesulfonamide
CID 4382500

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine (CID 2340667) is 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine is Cc1ccc(S(=O)(=O)[n+]2[nH]c(C(F)(F)F)nc2N)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine?
The InChIKey is GZNOWRDSTIAUHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9F3N4O2S/c1-6-2-4-7(5-3-6)20(18,19)17-9(14)15-8(16-17)10(11,12)13/h2-5H,1H3,(H2,14,15,16)/p+1.
What are the key properties of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine?
2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine has a molecular weight of 307.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-3-amine is sourced from PubChem (CID 2340667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).