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

C13H12F4N4O2S — CID 87455796

IUPAC5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
SMILESCc1cc(C2CC2)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)F
InChIInChI=1S/C13H12F4N4O2S/c1-6-4-8(7-2-3-7)9(5-10(6)24(17,22)23)21-12(18)19-11(20-21)13(14,15)16/h4-5,7H,2-3H2,1H3,(H2,18,19,20)
InChIKeyFLZCFVLDSXXHSV-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.71
Rot. Bonds3

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

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride (PubChem CID 87455796) has the molecular formula C13H12F4N4O2S and a molecular weight of 364.32 g/mol. Its IUPAC name is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
PubChem CID87455796
Molecular FormulaC13H12F4N4O2S
Molecular Weight364.32 g/mol
Exact Mass364.06
IUPAC Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
SMILESCc1cc(C2CC2)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)F
InChIInChI=1S/C13H12F4N4O2S/c1-6-4-8(7-2-3-7)9(5-10(6)24(17,22)23)21-12(18)19-11(20-21)13(14,15)16/h4-5,7H,2-3H2,1H3,(H2,18,19,20)
InChIKeyFLZCFVLDSXXHSV-UHFFFAOYSA-N
XLogP2.71
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.71
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]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707
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]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
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-[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]-4-chloro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455344
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557
2-(2-cyclopropyl-4-methylphenyl)-N-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706537
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-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride?
The IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride (CID 87455796) is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride.
What is the SMILES notation for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride?
The canonical SMILES for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride is Cc1cc(C2CC2)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)F.
What is the InChIKey of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride?
The InChIKey is FLZCFVLDSXXHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4O2S/c1-6-4-8(7-2-3-7)9(5-10(6)24(17,22)23)21-12(18)19-11(20-21)13(14,15)16/h4-5,7H,2-3H2,1H3,(H2,18,19,20).
What are the key properties of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride?
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride has a molecular weight of 364.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 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-cyclopropyl-2-methylbenzenesulfonyl fluoride is sourced from PubChem (CID 87455796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).