5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride

C10H14ClF2N3O2S — CID 114226824

IUPAC5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(C2CCCC(F)(F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H14ClF2N3O2S/c1-2-16-8(14-15-9(16)19(11,17)18)7-4-3-5-10(12,13)6-7/h7H,2-6H2,1H3
InChIKeyXKTZCOYQBFSTAS-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.52
Rot. Bonds3

About 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride

5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 114226824) has the molecular formula C10H14ClF2N3O2S and a molecular weight of 313.76 g/mol. Its IUPAC name is 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID114226824
Molecular FormulaC10H14ClF2N3O2S
Molecular Weight313.76 g/mol
Exact Mass313.05
IUPAC Name5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(C2CCCC(F)(F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H14ClF2N3O2S/c1-2-16-8(14-15-9(16)19(11,17)18)7-4-3-5-10(12,13)6-7/h7H,2-6H2,1H3
InChIKeyXKTZCOYQBFSTAS-UHFFFAOYSA-N
XLogP2.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (CID 114226824) is 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is CCn1c(C2CCCC(F)(F)C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XKTZCOYQBFSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF2N3O2S/c1-2-16-8(14-15-9(16)19(11,17)18)7-4-3-5-10(12,13)6-7/h7H,2-6H2,1H3.
What are the key properties of 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 313.76 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 114226824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).