4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole

C13H21F2N3O2S — CID 167814986

IUPAC4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole
SMILESCn1cc(CCS(=O)(=O)CC2(C)CCCC(F)(F)C2)nn1
InChIInChI=1S/C13H21F2N3O2S/c1-12(5-3-6-13(14,15)9-12)10-21(19,20)7-4-11-8-18(2)17-16-11/h8H,3-7,9-10H2,1-2H3
InChIKeyHFPJOGLUOFSSOX-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.99
Rot. Bonds5

About 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole

4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole (PubChem CID 167814986) has the molecular formula C13H21F2N3O2S and a molecular weight of 321.39 g/mol. Its IUPAC name is 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole
PubChem CID167814986
Molecular FormulaC13H21F2N3O2S
Molecular Weight321.39 g/mol
Exact Mass321.13
IUPAC Name4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole
SMILESCn1cc(CCS(=O)(=O)CC2(C)CCCC(F)(F)C2)nn1
InChIInChI=1S/C13H21F2N3O2S/c1-12(5-3-6-13(14,15)9-12)10-21(19,20)7-4-11-8-18(2)17-16-11/h8H,3-7,9-10H2,1-2H3
InChIKeyHFPJOGLUOFSSOX-UHFFFAOYSA-N
XLogP1.99
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole?
The IUPAC name of 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole (CID 167814986) is 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole?
The canonical SMILES for 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole is Cn1cc(CCS(=O)(=O)CC2(C)CCCC(F)(F)C2)nn1.
What is the InChIKey of 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole?
The InChIKey is HFPJOGLUOFSSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2S/c1-12(5-3-6-13(14,15)9-12)10-21(19,20)7-4-11-8-18(2)17-16-11/h8H,3-7,9-10H2,1-2H3.
What are the key properties of 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole?
4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole has a molecular weight of 321.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,3-difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole is sourced from PubChem (CID 167814986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).