5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride

C9H11ClF3N3O2S — CID 113434049

IUPAC5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(C2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O2S/c10-19(17,18)8-14-7(15-16-8)5-3-1-2-4-6(5)9(11,12)13/h5-6H,1-4H2,(H,14,15,16)
InChIKeyHUEGKFFITSXQMA-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.57
Rot. Bonds2

About 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride

5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113434049) has the molecular formula C9H11ClF3N3O2S and a molecular weight of 317.72 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113434049
Molecular FormulaC9H11ClF3N3O2S
Molecular Weight317.72 g/mol
Exact Mass317.02
IUPAC Name5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(C2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O2S/c10-19(17,18)8-14-7(15-16-8)5-3-1-2-4-6(5)9(11,12)13/h5-6H,1-4H2,(H,14,15,16)
InChIKeyHUEGKFFITSXQMA-UHFFFAOYSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
5-cyclopropyl-1H-1,2,4-triazole-3-sulfonyl fluoride
CID 23337868
5,6-dimethyl-2-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 104623005
6-chloro-2-[2-(trifluoromethyl)cyclohexyl]-1H-benzimidazol-4-amine
CID 104622206
4,6-difluoro-2-[2-(trifluoromethyl)cyclohexyl]-1H-benzimidazole
CID 104622397
2-[2-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine
CID 104622377
4-amino-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 113433984
4-methyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622370
4-chloro-6-[2-(trifluoromethyl)cyclohexyl]-1,3,5-triazin-2-amine
CID 113434047
5-methoxy-2-[2-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine
CID 104622389
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622363
5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
CID 103213784

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride (CID 113434049) is 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1n[nH]c(C2CCCCC2C(F)(F)F)n1.
What is the InChIKey of 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is HUEGKFFITSXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2S/c10-19(17,18)8-14-7(15-16-8)5-3-1-2-4-6(5)9(11,12)13/h5-6H,1-4H2,(H,14,15,16).
What are the key properties of 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 317.72 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113434049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).