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

C10H17N3OS — CID 67853938

IUPAC5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole
SMILESC=CCS(=O)c1n[nH]c(CCCCC)n1
InChIInChI=1S/C10H17N3OS/c1-3-5-6-7-9-11-10(13-12-9)15(14)8-4-2/h4H,2-3,5-8H2,1H3,(H,11,12,13)
InChIKeyNRTRIJVFHONTAU-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.83
Rot. Bonds7

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

5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole (PubChem CID 67853938) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole
PubChem CID67853938
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole
SMILESC=CCS(=O)c1n[nH]c(CCCCC)n1
InChIInChI=1S/C10H17N3OS/c1-3-5-6-7-9-11-10(13-12-9)15(14)8-4-2/h4H,2-3,5-8H2,1H3,(H,11,12,13)
InChIKeyNRTRIJVFHONTAU-UHFFFAOYSA-N
XLogP1.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole?
The IUPAC name of 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole (CID 67853938) is 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole?
The canonical SMILES for 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole is C=CCS(=O)c1n[nH]c(CCCCC)n1.
What is the InChIKey of 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole?
The InChIKey is NRTRIJVFHONTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-5-6-7-9-11-10(13-12-9)15(14)8-4-2/h4H,2-3,5-8H2,1H3,(H,11,12,13).
What are the key properties of 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole?
5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole has a molecular weight of 227.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-3-prop-2-enylsulfinyl-1H-1,2,4-triazole is sourced from PubChem (CID 67853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).