5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride

C12H11ClF4N4O3S — CID 174644707

IUPAC5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
SMILESF.Nc1nc(C(F)(F)F)nn1-c1cc(S(=O)(=O)O)c(C2CC2)cc1Cl
InChIInChI=1S/C12H10ClF3N4O3S.FH/c13-7-3-6(5-1-2-5)9(24(21,22)23)4-8(7)20-11(17)18-10(19-20)12(14,15)16;/h3-5H,1-2H2,(H2,17,18,19)(H,21,22,23);1H
InChIKeyMJUAWAHHIOGTIQ-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.80
Rot. Bonds3

About 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride (PubChem CID 174644707) has the molecular formula C12H11ClF4N4O3S and a molecular weight of 402.76 g/mol. Its IUPAC name is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride.

Molecular Properties

Compound Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
PubChem CID174644707
Molecular FormulaC12H11ClF4N4O3S
Molecular Weight402.76 g/mol
Exact Mass402.02
IUPAC Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
SMILESF.Nc1nc(C(F)(F)F)nn1-c1cc(S(=O)(=O)O)c(C2CC2)cc1Cl
InChIInChI=1S/C12H10ClF3N4O3S.FH/c13-7-3-6(5-1-2-5)9(24(21,22)23)4-8(7)20-11(17)18-10(19-20)12(14,15)16;/h3-5H,1-2H2,(H2,17,18,19)(H,21,22,23);1H
InChIKeyMJUAWAHHIOGTIQ-UHFFFAOYSA-N
XLogP2.80
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
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-propan-2-ylbenzenesulfonyl chloride
CID 87455344
4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
CID 174644760
2-cyclopropyl-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonyl chloride
CID 87455428
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
CID 174714241
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706537
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride?
The IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride (CID 174644707) is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride.
What is the SMILES notation for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride?
The canonical SMILES for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride is F.Nc1nc(C(F)(F)F)nn1-c1cc(S(=O)(=O)O)c(C2CC2)cc1Cl.
What is the InChIKey of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride?
The InChIKey is MJUAWAHHIOGTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O3S.FH/c13-7-3-6(5-1-2-5)9(24(21,22)23)4-8(7)20-11(17)18-10(19-20)12(14,15)16;/h3-5H,1-2H2,(H2,17,18,19)(H,21,22,23);1H.
What are the key properties of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride?
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride has a molecular weight of 402.76 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride is sourced from PubChem (CID 174644707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).