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

C13H22ClN3O3S — CID 103167665

IUPAC4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C(C)(C)C)C1
InChIInChI=1S/C13H22ClN3O3S/c1-5-20-10-6-9(7-10)8-11-15-16-12(21(14,18)19)17(11)13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyZYFQSGIZAKOEDK-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.32
Rot. Bonds5

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

4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167665) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167665
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C(C)(C)C)C1
InChIInChI=1S/C13H22ClN3O3S/c1-5-20-10-6-9(7-10)8-11-15-16-12(21(14,18)19)17(11)13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyZYFQSGIZAKOEDK-UHFFFAOYSA-N
XLogP2.32
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
CID 103167656
5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167659
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-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167664
5-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167667
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
5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167673
5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonamide
CID 103167676
4-Tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonamide
CID 103167680
5-[(3-Ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonamide
CID 103167683

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103167665) is 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZYFQSGIZAKOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-5-20-10-6-9(7-10)8-11-15-16-12(21(14,18)19)17(11)13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).