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

C24H23N5OS2 — CID 6867866

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N5OS2/c1-16-4-9-19(10-5-16)23-27-28-24(29(23)20-11-6-17(2)7-12-20)31-15-22(30)26-25-14-21-13-8-18(3)32-21/h4-14H,15H2,1-3H3,(H,26,30)/b25-14+
InChIKeyRYQNNPQVCDNFEE-AFUMVMLFSA-N
MW461.62 g/mol
LogP5.16
Rot. Bonds7

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6867866) has the molecular formula C24H23N5OS2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID6867866
Molecular FormulaC24H23N5OS2
Molecular Weight461.62 g/mol
Exact Mass461.13
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N5OS2/c1-16-4-9-19(10-5-16)23-27-28-24(29(23)20-11-6-17(2)7-12-20)31-15-22(30)26-25-14-21-13-8-18(3)32-21/h4-14H,15H2,1-3H3,(H,26,30)/b25-14+
InChIKeyRYQNNPQVCDNFEE-AFUMVMLFSA-N
XLogP5.16
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 55.16
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)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide (CID 6867866) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)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)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is RYQNNPQVCDNFEE-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H23N5OS2/c1-16-4-9-19(10-5-16)23-27-28-24(29(23)20-11-6-17(2)7-12-20)31-15-22(30)26-25-14-21-13-8-18(3)32-21/h4-14H,15H2,1-3H3,(H,26,30)/b25-14+.
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 461.62 g/mol, XLogP of 5.16, 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)-(5-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6867866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).