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

C12H20ClN3O3S — CID 103167669

IUPAC5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(CC2CC(OCC)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O3S/c1-3-5-16-11(14-15-12(16)20(13,17)18)8-9-6-10(7-9)19-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYTWMBPZGNMEKPC-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.97
Rot. Bonds7

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

5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167669) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167669
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(CC2CC(OCC)C2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O3S/c1-3-5-16-11(14-15-12(16)20(13,17)18)8-9-6-10(7-9)19-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYTWMBPZGNMEKPC-UHFFFAOYSA-N
XLogP1.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride (CID 103167669) is 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(CC2CC(OCC)C2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is YTWMBPZGNMEKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-3-5-16-11(14-15-12(16)20(13,17)18)8-9-6-10(7-9)19-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 1.97, 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-propyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).