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

C11H18ClN3O3S — CID 103167667

IUPAC5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CC)C1
InChIInChI=1S/C11H18ClN3O3S/c1-3-15-10(13-14-11(15)19(12,16)17)7-8-5-9(6-8)18-4-2/h8-9H,3-7H2,1-2H3
InChIKeyXUWSNAUGOFEDMA-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.58
Rot. Bonds6

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

5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167667) has the molecular formula C11H18ClN3O3S and a molecular weight of 307.80 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167667
Molecular FormulaC11H18ClN3O3S
Molecular Weight307.80 g/mol
Exact Mass307.08
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CC)C1
InChIInChI=1S/C11H18ClN3O3S/c1-3-15-10(13-14-11(15)19(12,16)17)7-8-5-9(6-8)18-4-2/h8-9H,3-7H2,1-2H3
InChIKeyXUWSNAUGOFEDMA-UHFFFAOYSA-N
XLogP1.58
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-5-(3-methoxycyclobutyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165488396
5-(3-methoxycyclobutyl)-4-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165873174
5-(Cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167658
5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167659
5-(Cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103167660
5-[(3-Ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103167661
4-Cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103167663
4-Tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103167665
5-(Cyclobutylmethyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167666
5-(Cyclobutylmethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167668
5-[(3-Ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167669
5-[(3-Ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167671

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (CID 103167667) is 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CC)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XUWSNAUGOFEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O3S/c1-3-15-10(13-14-11(15)19(12,16)17)7-8-5-9(6-8)18-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 307.80 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).