2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C24H23N7S2 — CID 24663826

IUPAC2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)n(Cc4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C24H23N7S2/c25-16-20-8-9-26-22(15-20)29-12-10-28(11-13-29)18-31-24(32)30(17-19-5-2-1-3-6-19)23(27-31)21-7-4-14-33-21/h1-9,14-15H,10-13,17-18H2
InChIKeyYFUPSUBSZACRBU-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663826) has the molecular formula C24H23N7S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663826
Molecular FormulaC24H23N7S2
Molecular Weight473.63 g/mol
Exact Mass473.15
IUPAC Name2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)n(Cc4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C24H23N7S2/c25-16-20-8-9-26-22(15-20)29-12-10-28(11-13-29)18-31-24(32)30(17-19-5-2-1-3-6-19)23(27-31)21-7-4-14-33-21/h1-9,14-15H,10-13,17-18H2
InChIKeyYFUPSUBSZACRBU-UHFFFAOYSA-N
XLogP4.24
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile 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-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663826) is 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)n(Cc4ccccc4)c3=S)CC2)c1.
What is the InChIKey of 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is YFUPSUBSZACRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S2/c25-16-20-8-9-26-22(15-20)29-12-10-28(11-13-29)18-31-24(32)30(17-19-5-2-1-3-6-19)23(27-31)21-7-4-14-33-21/h1-9,14-15H,10-13,17-18H2.
What are the key properties of 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 473.63 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).