5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride

C11H16ClF2N3O2S — CID 114226826

IUPAC5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(C2CCC(F)(F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H16ClF2N3O2S/c1-7(2)6-17-9(8-3-4-11(13,14)5-8)15-16-10(17)20(12,18)19/h7-8H,3-6H2,1-2H3
InChIKeySSNYKLGZFTXVRZ-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.76
Rot. Bonds4

About 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride

5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 114226826) has the molecular formula C11H16ClF2N3O2S and a molecular weight of 327.78 g/mol. Its IUPAC name is 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID114226826
Molecular FormulaC11H16ClF2N3O2S
Molecular Weight327.78 g/mol
Exact Mass327.06
IUPAC Name5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(C2CCC(F)(F)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H16ClF2N3O2S/c1-7(2)6-17-9(8-3-4-11(13,14)5-8)15-16-10(17)20(12,18)19/h7-8H,3-6H2,1-2H3
InChIKeySSNYKLGZFTXVRZ-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
5-(4,4-Difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018321
5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 104018554
4-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018692
4-Cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018824
4-Tert-butyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019083
4-Ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
CID 104019391
4-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
CID 104019394
4-Ethyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019500
5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019645

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 114226826) is 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)Cn1c(C2CCC(F)(F)C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is SSNYKLGZFTXVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3O2S/c1-7(2)6-17-9(8-3-4-11(13,14)5-8)15-16-10(17)20(12,18)19/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 327.78 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 114226826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).