2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C23H21N5OS2 — CID 6866762

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccs3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N5OS2/c1-16-5-9-18(10-6-16)22-26-27-23(28(22)19-11-7-17(2)8-12-19)31-15-21(29)25-24-14-20-4-3-13-30-20/h3-14H,15H2,1-2H3,(H,25,29)/b24-14+
InChIKeyZUNVNEBEARENQD-ZVHZXABRSA-N
MW447.59 g/mol
LogP4.86
Rot. Bonds7

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 6866762) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID6866762
Molecular FormulaC23H21N5OS2
Molecular Weight447.59 g/mol
Exact Mass447.12
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccs3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N5OS2/c1-16-5-9-18(10-6-16)22-26-27-23(28(22)19-11-7-17(2)8-12-19)31-15-21(29)25-24-14-20-4-3-13-30-20/h3-14H,15H2,1-2H3,(H,25,29)/b24-14+
InChIKeyZUNVNEBEARENQD-ZVHZXABRSA-N
XLogP4.86
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 6866762) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccs3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is ZUNVNEBEARENQD-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-16-5-9-18(10-6-16)22-26-27-23(28(22)19-11-7-17(2)8-12-19)31-15-21(29)25-24-14-20-4-3-13-30-20/h3-14H,15H2,1-2H3,(H,25,29)/b24-14+.
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 447.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6866762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).