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

C25H23N5OS — CID 6374018

IUPAC2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N5OS/c1-18-13-15-21(16-14-18)24-28-29-25(30(24)22-11-7-4-8-12-22)32-17-23(31)27-26-19(2)20-9-5-3-6-10-20/h3-16H,17H2,1-2H3,(H,27,31)/b26-19-
InChIKeyGCMJWYRMDBLIMA-XHPQRKPJSA-N
MW441.56 g/mol
LogP4.88
Rot. Bonds7

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

2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide (PubChem CID 6374018) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
PubChem CID6374018
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N5OS/c1-18-13-15-21(16-14-18)24-28-29-25(30(24)22-11-7-4-8-12-22)32-17-23(31)27-26-19(2)20-9-5-3-6-10-20/h3-16H,17H2,1-2H3,(H,27,31)/b26-19-
InChIKeyGCMJWYRMDBLIMA-XHPQRKPJSA-N
XLogP4.88
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.88
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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 1354703
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-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 3944007
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6132972
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135922044
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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135642401
N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394883
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 5146896
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 98144671

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide (CID 6374018) is 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide?
The InChIKey is GCMJWYRMDBLIMA-XHPQRKPJSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-18-13-15-21(16-14-18)24-28-29-25(30(24)22-11-7-4-8-12-22)32-17-23(31)27-26-19(2)20-9-5-3-6-10-20/h3-16H,17H2,1-2H3,(H,27,31)/b26-19-.
What are the key properties of 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide?
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide has a molecular weight of 441.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide is sourced from PubChem (CID 6374018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).