5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride

C12H18ClN3O2S — CID 113366237

IUPAC5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(C2CC3CC3C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C12H18ClN3O2S/c1-7(2)6-16-11(10-4-8-3-9(8)5-10)14-15-12(16)19(13,17)18/h7-10H,3-6H2,1-2H3
InChIKeyLUULHKWRPNIYKF-UHFFFAOYSA-N
MW303.82 g/mol
LogP2.38
Rot. Bonds4

About 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride

5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366237) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.82 g/mol. Its IUPAC name is 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366237
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.82 g/mol
Exact Mass303.08
IUPAC Name5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(C2CC3CC3C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C12H18ClN3O2S/c1-7(2)6-16-11(10-4-8-3-9(8)5-10)14-15-12(16)19(13,17)18/h7-10H,3-6H2,1-2H3
InChIKeyLUULHKWRPNIYKF-UHFFFAOYSA-N
XLogP2.38
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 165487556
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 114219312
5-(3-methylimidazol-4-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103512436
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
[5-(3-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396745
[5-cyclopropyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594183
5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366052
4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 114827295
3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 115398570

Frequently Asked Questions

What is the IUPAC name of 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 113366237) is 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)Cn1c(C2CC3CC3C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is LUULHKWRPNIYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-7(2)6-16-11(10-4-8-3-9(8)5-10)14-15-12(16)19(13,17)18/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 303.82 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).