5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione

C11H13N3S — CID 43169315

IUPAC5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCC(c1ccccc1)c1nc(=S)[nH][nH]1
InChIInChI=1S/C11H13N3S/c1-2-9(8-6-4-3-5-7-8)10-12-11(15)14-13-10/h3-7,9H,2H2,1H3,(H2,12,13,14,15)
InChIKeyDMXNYBAQYMZVHW-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.01
Rot. Bonds3

About 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 43169315) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID43169315
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCC(c1ccccc1)c1nc(=S)[nH][nH]1
InChIInChI=1S/C11H13N3S/c1-2-9(8-6-4-3-5-7-8)10-12-11(15)14-13-10/h3-7,9H,2H2,1H3,(H2,12,13,14,15)
InChIKeyDMXNYBAQYMZVHW-UHFFFAOYSA-N
XLogP3.01
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 43169315) is 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione is CCC(c1ccccc1)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is DMXNYBAQYMZVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-9(8-6-4-3-5-7-8)10-12-11(15)14-13-10/h3-7,9H,2H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 219.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylpropyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 43169315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).