4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione

C11H12N4S — CID 71066891

IUPAC4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1cccc(NC2CC2)c1
InChIInChI=1S/C11H12N4S/c16-11-14-12-7-15(11)10-3-1-2-9(6-10)13-8-4-5-8/h1-3,6-8,13H,4-5H2,(H,14,16)
InChIKeyFHMITVBORRKNBH-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.50
Rot. Bonds3

About 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione

4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 71066891) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID71066891
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1cccc(NC2CC2)c1
InChIInChI=1S/C11H12N4S/c16-11-14-12-7-15(11)10-3-1-2-9(6-10)13-8-4-5-8/h1-3,6-8,13H,4-5H2,(H,14,16)
InChIKeyFHMITVBORRKNBH-UHFFFAOYSA-N
XLogP2.50
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.50
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-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione (CID 71066891) is 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1-c1cccc(NC2CC2)c1.
What is the InChIKey of 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FHMITVBORRKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c16-11-14-12-7-15(11)10-3-1-2-9(6-10)13-8-4-5-8/h1-3,6-8,13H,4-5H2,(H,14,16).
What are the key properties of 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione?
4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 232.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71066891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).