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

C13H22ClN3O3S — CID 103167673

IUPAC5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CC(C)C)C1
InChIInChI=1S/C13H22ClN3O3S/c1-4-20-11-5-10(6-11)7-12-15-16-13(21(14,18)19)17(12)8-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyAQTRWZDMPNGCON-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.22
Rot. Bonds7

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

5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167673) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167673
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CC(C)C)C1
InChIInChI=1S/C13H22ClN3O3S/c1-4-20-11-5-10(6-11)7-12-15-16-13(21(14,18)19)17(12)8-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyAQTRWZDMPNGCON-UHFFFAOYSA-N
XLogP2.22
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.22
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-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167667
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103167673) is 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2CC(C)C)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is AQTRWZDMPNGCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-4-20-11-5-10(6-11)7-12-15-16-13(21(14,18)19)17(12)8-9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-[(3-ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 2.22, 7 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-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).