2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C21H23N5O4S — CID 19576410

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23N5O4S/c1-14-23-25-21(26(14)16-8-6-5-7-9-16)31-13-19(27)24-22-12-15-10-17(28-2)20(30-4)18(11-15)29-3/h5-12H,13H2,1-4H3,(H,24,27)/b22-12+
InChIKeyIVGQUSRGDPTYJD-WSDLNYQXSA-N
MW441.51 g/mol
LogP2.84
Rot. Bonds9

About 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 19576410) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID19576410
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23N5O4S/c1-14-23-25-21(26(14)16-8-6-5-7-9-16)31-13-19(27)24-22-12-15-10-17(28-2)20(30-4)18(11-15)29-3/h5-12H,13H2,1-4H3,(H,24,27)/b22-12+
InChIKeyIVGQUSRGDPTYJD-WSDLNYQXSA-N
XLogP2.84
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5336573
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 2163433
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6879027
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6149495
2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate
CID 45053762
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1125326
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6865402
[4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6863367
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6866910
N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6506933
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861732

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 19576410) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is IVGQUSRGDPTYJD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-23-25-21(26(14)16-8-6-5-7-9-16)31-13-19(27)24-22-12-15-10-17(28-2)20(30-4)18(11-15)29-3/h5-12H,13H2,1-4H3,(H,24,27)/b22-12+.
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19576410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).