2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

C26H26N6OS — CID 6884006

IUPAC2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H26N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-30-31-25(32(24)22-10-5-4-6-11-22)34-18-23(33)29-28-17-21-9-7-8-16-27-21/h4-17H,18H2,1-3H3,(H,29,33)/b28-17+
InChIKeyJBUMNIUDMFTUII-OGLMXYFKSA-N
MW470.60 g/mol
LogP4.87
Rot. Bonds7

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 6884006) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID6884006
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H26N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-30-31-25(32(24)22-10-5-4-6-11-22)34-18-23(33)29-28-17-21-9-7-8-16-27-21/h4-17H,18H2,1-3H3,(H,29,33)/b28-17+
InChIKeyJBUMNIUDMFTUII-OGLMXYFKSA-N
XLogP4.87
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.87
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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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6863439
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6872292
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 6885059
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1414553
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6879643
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6885664
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887823
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6866910
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6866183
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6891737
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135614211

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 6884006) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is JBUMNIUDMFTUII-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-30-31-25(32(24)22-10-5-4-6-11-22)34-18-23(33)29-28-17-21-9-7-8-16-27-21/h4-17H,18H2,1-3H3,(H,29,33)/b28-17+.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 470.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6884006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).