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

C10H13ClF3N3O2S — CID 113366208

IUPAC4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(C2CCCC(C(F)(F)F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClF3N3O2S/c1-17-8(15-16-9(17)20(11,18)19)6-3-2-4-7(5-6)10(12,13)14/h6-7H,2-5H2,1H3
InChIKeyWIKQVHIRXHZVIH-UHFFFAOYSA-N
MW331.75 g/mol
LogP2.58
Rot. Bonds2

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

4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366208) has the molecular formula C10H13ClF3N3O2S and a molecular weight of 331.75 g/mol. Its IUPAC name is 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366208
Molecular FormulaC10H13ClF3N3O2S
Molecular Weight331.75 g/mol
Exact Mass331.04
IUPAC Name4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(C2CCCC(C(F)(F)F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClF3N3O2S/c1-17-8(15-16-9(17)20(11,18)19)6-3-2-4-7(5-6)10(12,13)14/h6-7H,2-5H2,1H3
InChIKeyWIKQVHIRXHZVIH-UHFFFAOYSA-N
XLogP2.58
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanamine
CID 115944004
[3-[3-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391935
3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine
CID 138684288
(2S)-4-methylsulfonyl-2-[5-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]morpholine
CID 129339684
N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanesulfonamide
CID 129369369
4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 114827295
1-methyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
CID 102613000
5-cyclohexyl-4-ethyl-1,2,4-triazole-3-sulfonyl fluoride
CID 165476771
4-cyclopropyl-5-(4-methylcyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366072
cis-(1R,3S)-1-(dimethylsulfamoylamino)-3-(trifluoromethyl)cyclohexane
CID 95286792
4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366092
4-methyl-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 32684915

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride (CID 113366208) is 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride is Cn1c(C2CCCC(C(F)(F)F)C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is WIKQVHIRXHZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O2S/c1-17-8(15-16-9(17)20(11,18)19)6-3-2-4-7(5-6)10(12,13)14/h6-7H,2-5H2,1H3.
What are the key properties of 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride?
4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 331.75 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).