4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole

C13H17N3O2S — CID 112717713

IUPAC4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole
SMILESCCCS(=O)(=O)c1cccc(CCc2cn[nH]n2)c1
InChIInChI=1S/C13H17N3O2S/c1-2-8-19(17,18)13-5-3-4-11(9-13)6-7-12-10-14-16-15-12/h3-5,9-10H,2,6-8H2,1H3,(H,14,15,16)
InChIKeyPAJWWHUVMMBQQO-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.77
Rot. Bonds6

About 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole

4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole (PubChem CID 112717713) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole
PubChem CID112717713
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole
SMILESCCCS(=O)(=O)c1cccc(CCc2cn[nH]n2)c1
InChIInChI=1S/C13H17N3O2S/c1-2-8-19(17,18)13-5-3-4-11(9-13)6-7-12-10-14-16-15-12/h3-5,9-10H,2,6-8H2,1H3,(H,14,15,16)
InChIKeyPAJWWHUVMMBQQO-UHFFFAOYSA-N
XLogP1.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole with MolForge

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

Launch Full Analysis

Related Compounds

(3-propylsulfonylphenyl)methanamine
CID 83926717
1-(2-methylbut-3-enyl)-3-propylsulfonylbenzene
CID 83926750
2-(3-ethylphenyl)sulfonylethanol
CID 71143156
3-propylbenzenesulfonyl fluoride
CID 153373581
(4-propylsulfonylphenyl)methanamine
CID 57438061
4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
CID 112717688
[3-(2-fluoroethylsulfonyl)phenyl]methanamine
CID 84682681
4-[3-(4-methylphenyl)propyl]-2H-triazole
CID 155683255
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
1-but-3-enyl-3-ethylsulfonylbenzene
CID 83926604
3-nonylbenzenesulfonic acid
CID 14941614

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole (CID 112717713) is 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole is CCCS(=O)(=O)c1cccc(CCc2cn[nH]n2)c1.
What is the InChIKey of 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole?
The InChIKey is PAJWWHUVMMBQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-8-19(17,18)13-5-3-4-11(9-13)6-7-12-10-14-16-15-12/h3-5,9-10H,2,6-8H2,1H3,(H,14,15,16).
What are the key properties of 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole?
4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole has a molecular weight of 279.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-propylsulfonylphenyl)ethyl]-2H-triazole is sourced from PubChem (CID 112717713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).