N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21N5OS — CID 6886344

IUPACN-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5OS/c1-18-12-14-21(15-13-18)29-23(20-10-6-3-7-11-20)27-28-24(29)31-17-22(30)26-25-16-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,26,30)/b25-16+
InChIKeyQZGYSZXLOWUAEZ-PCLIKHOPSA-N
MW427.53 g/mol
LogP4.49
Rot. Bonds7

About N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6886344) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6886344
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC NameN-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H21N5OS/c1-18-12-14-21(15-13-18)29-23(20-10-6-3-7-11-20)27-28-24(29)31-17-22(30)26-25-16-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,26,30)/b25-16+
InChIKeyQZGYSZXLOWUAEZ-PCLIKHOPSA-N
XLogP4.49
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 ≤ 54.49
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-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642372
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5129900
[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4069164
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3313043
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865218
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863912
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6865266

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6886344) is N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QZGYSZXLOWUAEZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-18-12-14-21(15-13-18)29-23(20-10-6-3-7-11-20)27-28-24(29)31-17-22(30)26-25-16-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,26,30)/b25-16+.
What are the key properties of N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).