5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole

C10H17N3O2S — CID 67853937

IUPAC5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole
SMILESC=CCS(=O)(=O)c1n[nH]c(CCCCC)n1
InChIInChI=1S/C10H17N3O2S/c1-3-5-6-7-9-11-10(13-12-9)16(14,15)8-4-2/h4H,2-3,5-8H2,1H3,(H,11,12,13)
InChIKeyUDIAVYVRVHVFEF-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.50
Rot. Bonds7

About 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole

5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole (PubChem CID 67853937) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole
PubChem CID67853937
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole
SMILESC=CCS(=O)(=O)c1n[nH]c(CCCCC)n1
InChIInChI=1S/C10H17N3O2S/c1-3-5-6-7-9-11-10(13-12-9)16(14,15)8-4-2/h4H,2-3,5-8H2,1H3,(H,11,12,13)
InChIKeyUDIAVYVRVHVFEF-UHFFFAOYSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole 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-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole?
The IUPAC name of 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole (CID 67853937) is 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole is C=CCS(=O)(=O)c1n[nH]c(CCCCC)n1.
What is the InChIKey of 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole?
The InChIKey is UDIAVYVRVHVFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-5-6-7-9-11-10(13-12-9)16(14,15)8-4-2/h4H,2-3,5-8H2,1H3,(H,11,12,13).
What are the key properties of 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole?
5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole has a molecular weight of 243.33 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-3-prop-2-enylsulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 67853937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).