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

C10H18ClN3O2S — CID 165487557

IUPAC5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(C(C)(C)C(C)C)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H18ClN3O2S/c1-6-14-8(10(4,5)7(2)3)12-13-9(14)17(11,15)16/h7H,6H2,1-5H3
InChIKeyFKPTZDRPBVHZLZ-UHFFFAOYSA-N
MW279.79 g/mol
LogP2.16
Rot. Bonds4

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

5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 165487557) has the molecular formula C10H18ClN3O2S and a molecular weight of 279.79 g/mol. Its IUPAC name is 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID165487557
Molecular FormulaC10H18ClN3O2S
Molecular Weight279.79 g/mol
Exact Mass279.08
IUPAC Name5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(C(C)(C)C(C)C)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H18ClN3O2S/c1-6-14-8(10(4,5)7(2)3)12-13-9(14)17(11,15)16/h7H,6H2,1-5H3
InChIKeyFKPTZDRPBVHZLZ-UHFFFAOYSA-N
XLogP2.16
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 52.16
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-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
4-Propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019779
4-(2-Methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020131
4-(2-Methylpropyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020302
4-(2-Methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020306
4-(2-Methylpropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020318
4-(2-Methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020346
4-(2,2-dimethylpropyl)-5-ethyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462958
5-(2-methylpropyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462959
4-butyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462993
4-ethyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462994
4-ethyl-5-(propan-2-yl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462999

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (CID 165487557) is 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is CCn1c(C(C)(C)C(C)C)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is FKPTZDRPBVHZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2S/c1-6-14-8(10(4,5)7(2)3)12-13-9(14)17(11,15)16/h7H,6H2,1-5H3.
What are the key properties of 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 279.79 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylbutan-2-yl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 165487557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).