2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide

C24H21N5OS — CID 1354703

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5OS/c1-18(19-11-5-2-6-12-19)25-26-22(30)17-31-24-28-27-23(20-13-7-3-8-14-20)29(24)21-15-9-4-10-16-21/h2-16H,17H2,1H3,(H,26,30)
InChIKeyTXANJXJVYXKWJL-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.57
Rot. Bonds7

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide (PubChem CID 1354703) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
PubChem CID1354703
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5OS/c1-18(19-11-5-2-6-12-19)25-26-22(30)17-31-24-28-27-23(20-13-7-3-8-14-20)29(24)21-15-9-4-10-16-21/h2-16H,17H2,1H3,(H,26,30)
InChIKeyTXANJXJVYXKWJL-UHFFFAOYSA-N
XLogP4.57
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374018
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 3944007
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4505353
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6370792
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide
CID 16556141
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6132972
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135642401
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 3787047
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6066974
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 98144671
[4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6347512
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide (CID 1354703) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide is CC(=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide?
The InChIKey is TXANJXJVYXKWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-18(19-11-5-2-6-12-19)25-26-22(30)17-31-24-28-27-23(20-13-7-3-8-14-20)29(24)21-15-9-4-10-16-21/h2-16H,17H2,1H3,(H,26,30).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide has a molecular weight of 427.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide is sourced from PubChem (CID 1354703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).