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

C12H20ClN3O4S — CID 103167659

IUPAC5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CCOC)C1
InChIInChI=1S/C12H20ClN3O4S/c1-3-20-10-6-9(7-10)8-11-14-15-12(21(13,17)18)16(11)4-5-19-2/h9-10H,3-8H2,1-2H3
InChIKeyCBYOZHQBEAXWJP-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.21
Rot. Bonds8

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

5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167659) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167659
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CCOC)C1
InChIInChI=1S/C12H20ClN3O4S/c1-3-20-10-6-9(7-10)8-11-14-15-12(21(13,17)18)16(11)4-5-19-2/h9-10H,3-8H2,1-2H3
InChIKeyCBYOZHQBEAXWJP-UHFFFAOYSA-N
XLogP1.21
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103167659) is 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CCOC)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is CBYOZHQBEAXWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4S/c1-3-20-10-6-9(7-10)8-11-14-15-12(21(13,17)18)16(11)4-5-19-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 337.83 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).