2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

C20H25N5S2 — CID 35930993

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccs2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C20H25N5S2/c1-2-24-19(18-9-6-14-27-18)21-25(20(24)26)16-23-12-10-22(11-13-23)15-17-7-4-3-5-8-17/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeyKHODDGNWTAEDDI-UHFFFAOYSA-N
MW399.59 g/mol
LogP3.94
Rot. Bonds6

About 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 35930993) has the molecular formula C20H25N5S2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID35930993
Molecular FormulaC20H25N5S2
Molecular Weight399.59 g/mol
Exact Mass399.16
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccs2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C20H25N5S2/c1-2-24-19(18-9-6-14-27-18)21-25(20(24)26)16-23-12-10-22(11-13-23)15-17-7-4-3-5-8-17/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeyKHODDGNWTAEDDI-UHFFFAOYSA-N
XLogP3.94
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-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 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 35930993) is 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is CCn1c(-c2cccs2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is KHODDGNWTAEDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S2/c1-2-24-19(18-9-6-14-27-18)21-25(20(24)26)16-23-12-10-22(11-13-23)15-17-7-4-3-5-8-17/h3-9,14H,2,10-13,15-16H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 399.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 35930993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).