[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone

C22H26N6O3S — CID 25353567

IUPAC[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C22H26N6O3S/c29-21(26-12-15-30-16-13-26)25-10-8-24(9-11-25)17-27-22(32)28(18-5-2-1-3-6-18)20(23-27)19-7-4-14-31-19/h1-7,14H,8-13,15-17H2
InChIKeyZLGODWYUJFPHBH-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.69
Rot. Bonds4

About [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone

[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 25353567) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
PubChem CID25353567
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C22H26N6O3S/c29-21(26-12-15-30-16-13-26)25-10-8-24(9-11-25)17-27-22(32)28(18-5-2-1-3-6-18)20(23-27)19-7-4-14-31-19/h1-7,14H,8-13,15-17H2
InChIKeyZLGODWYUJFPHBH-UHFFFAOYSA-N
XLogP2.69
TPSA71.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone (CID 25353567) is [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is ZLGODWYUJFPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c29-21(26-12-15-30-16-13-26)25-10-8-24(9-11-25)17-27-22(32)28(18-5-2-1-3-6-18)20(23-27)19-7-4-14-31-19/h1-7,14H,8-13,15-17H2.
What are the key properties of [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 454.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25353567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).