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

C11H16ClF2N3O2S — CID 114226825

IUPAC5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(C2CCCC(F)(F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H16ClF2N3O2S/c1-2-6-17-9(15-16-10(17)20(12,18)19)8-4-3-5-11(13,14)7-8/h8H,2-7H2,1H3
InChIKeyZQVVGWBIBZEXGY-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.91
Rot. Bonds4

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

5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 114226825) has the molecular formula C11H16ClF2N3O2S and a molecular weight of 327.78 g/mol. Its IUPAC name is 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID114226825
Molecular FormulaC11H16ClF2N3O2S
Molecular Weight327.78 g/mol
Exact Mass327.06
IUPAC Name5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(C2CCCC(F)(F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H16ClF2N3O2S/c1-2-6-17-9(15-16-10(17)20(12,18)19)8-4-3-5-11(13,14)7-8/h8H,2-7H2,1H3
InChIKeyZQVVGWBIBZEXGY-UHFFFAOYSA-N
XLogP2.91
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.91
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-propyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (CID 114226825) is 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(C2CCCC(F)(F)C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZQVVGWBIBZEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3O2S/c1-2-6-17-9(15-16-10(17)20(12,18)19)8-4-3-5-11(13,14)7-8/h8H,2-7H2,1H3.
What are the key properties of 5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
5-(3,3-difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 327.78 g/mol, XLogP of 2.91, 4 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-propyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 114226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).