3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C17H25N3S — CID 22696361

IUPAC3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2C(C)C)cc1
InChIInChI=1S/C17H25N3S/c1-11(2)10-14-6-8-15(9-7-14)13(5)16-18-19-17(21)20(16)12(3)4/h6-9,11-13H,10H2,1-5H3,(H,19,21)
InChIKeySCUXKLDMYQIYIM-UHFFFAOYSA-N
MW303.48 g/mol
LogP4.87
Rot. Bonds5

About 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 22696361) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID22696361
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2C(C)C)cc1
InChIInChI=1S/C17H25N3S/c1-11(2)10-14-6-8-15(9-7-14)13(5)16-18-19-17(21)20(16)12(3)4/h6-9,11-13H,10H2,1-5H3,(H,19,21)
InChIKeySCUXKLDMYQIYIM-UHFFFAOYSA-N
XLogP4.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 22696361) is 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)Cc1ccc(C(C)c2n[nH]c(=S)n2C(C)C)cc1.
What is the InChIKey of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SCUXKLDMYQIYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-11(2)10-14-6-8-15(9-7-14)13(5)16-18-19-17(21)20(16)12(3)4/h6-9,11-13H,10H2,1-5H3,(H,19,21).
What are the key properties of 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 303.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22696361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).