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

C11H14N4S — CID 3772598

IUPAC4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1N)c1ccccc1
InChIInChI=1S/C11H14N4S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(16)15(10)12/h2-6,8H,7,12H2,1H3,(H,14,16)
InChIKeyPEJAZZXFIYYNIB-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.00
Rot. Bonds3

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

4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3772598) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID3772598
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1N)c1ccccc1
InChIInChI=1S/C11H14N4S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(16)15(10)12/h2-6,8H,7,12H2,1H3,(H,14,16)
InChIKeyPEJAZZXFIYYNIB-UHFFFAOYSA-N
XLogP2.00
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione (CID 3772598) is 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione is CC(Cc1n[nH]c(=S)n1N)c1ccccc1.
What is the InChIKey of 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PEJAZZXFIYYNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(16)15(10)12/h2-6,8H,7,12H2,1H3,(H,14,16).
What are the key properties of 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-phenylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).