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

C21H23N5O4S — CID 2163433

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC
InChIInChI=1S/C21H23N5O4S/c1-14-23-25-21(26(14)16-8-6-5-7-9-16)31-13-18(27)24-22-12-15-10-11-17(28-2)20(30-4)19(15)29-3/h5-12H,13H2,1-4H3,(H,24,27)
InChIKeyPBHYCRCCRKDHRN-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.84
Rot. Bonds9

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

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 2163433) 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-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID2163433
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC
InChIInChI=1S/C21H23N5O4S/c1-14-23-25-21(26(14)16-8-6-5-7-9-16)31-13-18(27)24-22-12-15-10-11-17(28-2)20(30-4)19(15)29-3/h5-12H,13H2,1-4H3,(H,24,27)
InChIKeyPBHYCRCCRKDHRN-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19576410
6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 2222731
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 4509935
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4508153
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5336573
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861732
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 6072385
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6865964
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887063
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6864465

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 2163433) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(C=NNC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is PBHYCRCCRKDHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-23-25-21(26(14)16-8-6-5-7-9-16)31-13-18(27)24-22-12-15-10-11-17(28-2)20(30-4)19(15)29-3/h5-12H,13H2,1-4H3,(H,24,27).
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-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-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2163433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).