4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole

C13H17N3O4S2 — CID 100715570

IUPAC4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole
SMILESCCCS(=O)(=O)c1ccccc1S(=O)(=O)CCn1cnnc1
InChIInChI=1S/C13H17N3O4S2/c1-2-8-21(17,18)12-5-3-4-6-13(12)22(19,20)9-7-16-10-14-15-11-16/h3-6,10-11H,2,7-9H2,1H3
InChIKeyFHGXRQJVLXNOSH-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.94
Rot. Bonds7

About 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole

4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole (PubChem CID 100715570) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole
PubChem CID100715570
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Name4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole
SMILESCCCS(=O)(=O)c1ccccc1S(=O)(=O)CCn1cnnc1
InChIInChI=1S/C13H17N3O4S2/c1-2-8-21(17,18)12-5-3-4-6-13(12)22(19,20)9-7-16-10-14-15-11-16/h3-6,10-11H,2,7-9H2,1H3
InChIKeyFHGXRQJVLXNOSH-UHFFFAOYSA-N
XLogP0.94
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole?
The IUPAC name of 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole (CID 100715570) is 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole.
What is the SMILES notation for 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole?
The canonical SMILES for 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole is CCCS(=O)(=O)c1ccccc1S(=O)(=O)CCn1cnnc1.
What is the InChIKey of 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole?
The InChIKey is FHGXRQJVLXNOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-2-8-21(17,18)12-5-3-4-6-13(12)22(19,20)9-7-16-10-14-15-11-16/h3-6,10-11H,2,7-9H2,1H3.
What are the key properties of 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole?
4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole has a molecular weight of 343.43 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-propylsulfonylphenyl)sulfonylethyl]-1,2,4-triazole is sourced from PubChem (CID 100715570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).