2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide

C27H27N5OS — CID 6372520

IUPAC2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(/C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C27H27N5OS/c1-4-32-26(24-12-10-19(2)11-13-24)30-31-27(32)34-18-25(33)29-28-20(3)21-14-16-23(17-15-21)22-8-6-5-7-9-22/h5-17H,4,18H2,1-3H3,(H,29,33)/b28-20-
InChIKeyOYBCUQGIMVEKAE-RRAHZORUSA-N
MW469.61 g/mol
LogP5.57
Rot. Bonds8

About 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide (PubChem CID 6372520) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
PubChem CID6372520
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(/C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C27H27N5OS/c1-4-32-26(24-12-10-19(2)11-13-24)30-31-27(32)34-18-25(33)29-28-20(3)21-14-16-23(17-15-21)22-8-6-5-7-9-22/h5-17H,4,18H2,1-3H3,(H,29,33)/b28-20-
InChIKeyOYBCUQGIMVEKAE-RRAHZORUSA-N
XLogP5.57
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.57
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-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4594448
N-[1-(4-chlorophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3593202
N-[1-(4-bromophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4615810
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 136757662
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 1125378
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135641719
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6110284
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 1393604
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 41201173
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4505353

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide (CID 6372520) is 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(/C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide?
The InChIKey is OYBCUQGIMVEKAE-RRAHZORUSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-4-32-26(24-12-10-19(2)11-13-24)30-31-27(32)34-18-25(33)29-28-20(3)21-14-16-23(17-15-21)22-8-6-5-7-9-22/h5-17H,4,18H2,1-3H3,(H,29,33)/b28-20-.
What are the key properties of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide?
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide has a molecular weight of 469.61 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6372520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).