[4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone

C24H25N5O3S2 — CID 47080983

About [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone

[4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 47080983) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
• PubChem CID: 47080983
• Molecular Formula: C24H25N5O3S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.14
• IUPAC Name: [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
• SMILES: COc1ccccc1-n1c(-c2cccs2)nn(CN2CCN(C(=O)c3ccoc3C)CC2)c1=S
• InChI: InChI=1S/C24H25N5O3S2/c1-17-18(9-14-32-17)23(30)27-12-10-26(11-13-27)16-28-24(33)29(19-6-3-4-7-20(19)31-2)22(25-28)21-8-5-15-34-21/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: QPMVRMUQSDEWOA-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 68.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone?

The IUPAC name of [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone (CID 47080983) is [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone.

What is the SMILES notation for [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone?

The canonical SMILES for [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone is COc1ccccc1-n1c(-c2cccs2)nn(CN2CCN(C(=O)c3ccoc3C)CC2)c1=S.

What is the InChIKey of [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone?

The InChIKey is QPMVRMUQSDEWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-17-18(9-14-32-17)23(30)27-12-10-26(11-13-27)16-28-24(33)29(19-6-3-4-7-20(19)31-2)22(25-28)21-8-5-15-34-21/h3-9,14-15H,10-13,16H2,1-2H3.

What are the key properties of [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone?

[4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 495.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 47080983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).