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

C13H13ClF3N3O2S — CID 42633949

IUPAC2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H13ClF3N3O2S/c1-7(2)9-4-8(3)11(23(14,21)22)5-10(9)20-6-18-12(19-20)13(15,16)17/h4-7H,1-3H3
InChIKeyGAQHMEPMXGYRNV-UHFFFAOYSA-N
MW367.78 g/mol
LogP3.65
Rot. Bonds3

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

2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 42633949) has the molecular formula C13H13ClF3N3O2S and a molecular weight of 367.78 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID42633949
Molecular FormulaC13H13ClF3N3O2S
Molecular Weight367.78 g/mol
Exact Mass367.04
IUPAC Name2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H13ClF3N3O2S/c1-7(2)9-4-8(3)11(23(14,21)22)5-10(9)20-6-18-12(19-20)13(15,16)17/h4-7H,1-3H3
InChIKeyGAQHMEPMXGYRNV-UHFFFAOYSA-N
XLogP3.65
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 42633949) is 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is Cc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is GAQHMEPMXGYRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2S/c1-7(2)9-4-8(3)11(23(14,21)22)5-10(9)20-6-18-12(19-20)13(15,16)17/h4-7H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 367.78 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 42633949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).