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

C11H13N3OS — CID 82358018

IUPAC5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)Oc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C11H13N3OS/c1-7(2)15-9-5-3-8(4-6-9)10-12-11(16)14-13-10/h3-7H,1-2H3,(H2,12,13,14,16)
InChIKeyGNEMOESQHKRERU-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.92
Rot. Bonds3

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

5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82358018) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82358018
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)Oc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C11H13N3OS/c1-7(2)15-9-5-3-8(4-6-9)10-12-11(16)14-13-10/h3-7H,1-2H3,(H2,12,13,14,16)
InChIKeyGNEMOESQHKRERU-UHFFFAOYSA-N
XLogP2.92
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione 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-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 82358018) is 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)Oc1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is GNEMOESQHKRERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7(2)15-9-5-3-8(4-6-9)10-12-11(16)14-13-10/h3-7H,1-2H3,(H2,12,13,14,16).
What are the key properties of 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 235.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-yloxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82358018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).