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

C18H19N7OS — CID 24663922

IUPAC2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCn1c(-c2ccco2)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S
InChIInChI=1S/C18H19N7OS/c1-22-17(15-3-2-10-26-15)21-25(18(22)27)13-23-6-8-24(9-7-23)16-11-14(12-19)4-5-20-16/h2-5,10-11H,6-9,13H2,1H3
InChIKeyRETDRAWUGBNMMF-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.26
Rot. Bonds4

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

2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663922) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663922
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCn1c(-c2ccco2)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S
InChIInChI=1S/C18H19N7OS/c1-22-17(15-3-2-10-26-15)21-25(18(22)27)13-23-6-8-24(9-7-23)16-11-14(12-19)4-5-20-16/h2-5,10-11H,6-9,13H2,1H3
InChIKeyRETDRAWUGBNMMF-UHFFFAOYSA-N
XLogP2.26
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-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-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663922) is 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is Cn1c(-c2ccco2)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S.
What is the InChIKey of 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is RETDRAWUGBNMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-22-17(15-3-2-10-26-15)21-25(18(22)27)13-23-6-8-24(9-7-23)16-11-14(12-19)4-5-20-16/h2-5,10-11H,6-9,13H2,1H3.
What are the key properties of 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 381.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).