5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride

C9H14ClN3O3S — CID 103167656

IUPAC5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nc(S(=O)(=O)Cl)n[nH]2)C1
InChIInChI=1S/C9H14ClN3O3S/c1-2-16-7-3-6(4-7)5-8-11-9(13-12-8)17(10,14)15/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyZPLQCYUKISAQFM-UHFFFAOYSA-N
MW279.75 g/mol
LogP1.09
Rot. Bonds5

About 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride

5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167656) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167656
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nc(S(=O)(=O)Cl)n[nH]2)C1
InChIInChI=1S/C9H14ClN3O3S/c1-2-16-7-3-6(4-7)5-8-11-9(13-12-8)17(10,14)15/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyZPLQCYUKISAQFM-UHFFFAOYSA-N
XLogP1.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride (CID 103167656) is 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nc(S(=O)(=O)Cl)n[nH]2)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZPLQCYUKISAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-2-16-7-3-6(4-7)5-8-11-9(13-12-8)17(10,14)15/h6-7H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 279.75 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).