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

C14H15ClF3N3O2S — CID 87455382

IUPAC2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H15ClF3N3O2S/c1-4-9-5-10(8(2)3)11(6-12(9)24(15,22)23)21-7-19-13(20-21)14(16,17)18/h5-8H,4H2,1-3H3
InChIKeyPHPZQQIUTWBGJW-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.90
Rot. Bonds4

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

2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 87455382) has the molecular formula C14H15ClF3N3O2S and a molecular weight of 381.81 g/mol. Its IUPAC name is 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID87455382
Molecular FormulaC14H15ClF3N3O2S
Molecular Weight381.81 g/mol
Exact Mass381.05
IUPAC Name2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H15ClF3N3O2S/c1-4-9-5-10(8(2)3)11(6-12(9)24(15,22)23)21-7-19-13(20-21)14(16,17)18/h5-8H,4H2,1-3H3
InChIKeyPHPZQQIUTWBGJW-UHFFFAOYSA-N
XLogP3.90
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633757
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633758
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633759
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 42633764
2,4-Dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633942
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)thiophenol
CID 42633943
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633945
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633946
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633947
1-(4-Methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633948
2-Methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633949
2-Methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42634131

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 87455382) is 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is CCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is PHPZQQIUTWBGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2S/c1-4-9-5-10(8(2)3)11(6-12(9)24(15,22)23)21-7-19-13(20-21)14(16,17)18/h5-8H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 381.81 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 87455382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).