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

C20H21N7OS — CID 24663866

IUPAC2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCOc1ccc(-c2nc(=S)n(CN3CCN(c4cc(C#N)ccn4)CC3)[nH]2)cc1
InChIInChI=1S/C20H21N7OS/c1-28-17-4-2-16(3-5-17)19-23-20(29)27(24-19)14-25-8-10-26(11-9-25)18-12-15(13-21)6-7-22-18/h2-7,12H,8-11,14H2,1H3,(H,23,24,29)
InChIKeyCXDAWGQHTNMOCG-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.66
Rot. Bonds5

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

2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663866) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663866
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCOc1ccc(-c2nc(=S)n(CN3CCN(c4cc(C#N)ccn4)CC3)[nH]2)cc1
InChIInChI=1S/C20H21N7OS/c1-28-17-4-2-16(3-5-17)19-23-20(29)27(24-19)14-25-8-10-26(11-9-25)18-12-15(13-21)6-7-22-18/h2-7,12H,8-11,14H2,1H3,(H,23,24,29)
InChIKeyCXDAWGQHTNMOCG-UHFFFAOYSA-N
XLogP2.66
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663866) is 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is COc1ccc(-c2nc(=S)n(CN3CCN(c4cc(C#N)ccn4)CC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is CXDAWGQHTNMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-28-17-4-2-16(3-5-17)19-23-20(29)27(24-19)14-25-8-10-26(11-9-25)18-12-15(13-21)6-7-22-18/h2-7,12H,8-11,14H2,1H3,(H,23,24,29).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).