2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride

C15H17ClF3N3O2S — CID 87455467

IUPAC2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C15H17ClF3N3O2S/c1-8(2)10-5-11(9(3)4)13(25(16,23)24)6-12(10)22-7-20-14(21-22)15(17,18)19/h5-9H,1-4H3
InChIKeyQUIOKYVUPUZQHB-UHFFFAOYSA-N
MW395.83 g/mol
LogP4.46
Rot. Bonds4

About 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride

2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 87455467) has the molecular formula C15H17ClF3N3O2S and a molecular weight of 395.83 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID87455467
Molecular FormulaC15H17ClF3N3O2S
Molecular Weight395.83 g/mol
Exact Mass395.07
IUPAC Name2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C15H17ClF3N3O2S/c1-8(2)10-5-11(9(3)4)13(25(16,23)24)6-12(10)22-7-20-14(21-22)15(17,18)19/h5-9H,1-4H3
InChIKeyQUIOKYVUPUZQHB-UHFFFAOYSA-N
XLogP4.46
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455382
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 160717896
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
1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030104
4-chloro-5-[5-(dimethylamino)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-propan-2-ylbenzenesulfonic acid;hydrofluoride
CID 174644760
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
CID 18188070
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 174219275

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 87455467) is 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is CC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is QUIOKYVUPUZQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2S/c1-8(2)10-5-11(9(3)4)13(25(16,23)24)6-12(10)22-7-20-14(21-22)15(17,18)19/h5-9H,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 395.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 87455467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).