2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

C23H28N6O4S — CID 170794753

IUPAC2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCCCc1ccc(OCc2nnc(SCC(=O)N/N=C/c3ccc(OC)cc3)n2N)c(OC)c1
InChIInChI=1S/C23H28N6O4S/c1-4-5-16-8-11-19(20(12-16)32-3)33-14-21-26-28-23(29(21)24)34-15-22(30)27-25-13-17-6-9-18(31-2)10-7-17/h6-13H,4-5,14-15,24H2,1-3H3,(H,27,30)/b25-13+
InChIKeyKGPDSDMMVSLLJM-DHRITJCHSA-N
MW484.58 g/mol
LogP2.78
Rot. Bonds12

About 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 170794753) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID170794753
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCCCc1ccc(OCc2nnc(SCC(=O)N/N=C/c3ccc(OC)cc3)n2N)c(OC)c1
InChIInChI=1S/C23H28N6O4S/c1-4-5-16-8-11-19(20(12-16)32-3)33-14-21-26-28-23(29(21)24)34-15-22(30)27-25-13-17-6-9-18(31-2)10-7-17/h6-13H,4-5,14-15,24H2,1-3H3,(H,27,30)/b25-13+
InChIKeyKGPDSDMMVSLLJM-DHRITJCHSA-N
XLogP2.78
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-Methyl-5-(naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655163
N'-{(E)-[4-(benzyloxy)-3-ethoxyphenyl]methylidene}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 6881487
2-{[4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(4-methylbenzylidene)acetohydrazide
CID 9564767
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 16030136
2-({4-amino-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 1088514
2-[[4-Amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2514363
2-{2-ethoxy-4-[(E)-(2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazinylidene)methyl]phenoxy}acetamide
CID 6886029
N'-[(E)-{3-ethoxy-4-[(3-methylbenzyl)oxy]phenyl}methylidene]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 6890604
N'-[(E)-1-(3,4-Dimethoxyphenyl)ethylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetohydrazide
CID 5514926
4-((E)-((((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetyl)hydrazono)methyl)-2-methoxyphenyl acetate
CID 6878221
N'-[(E)-(4-Ethoxy-3-methoxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetohydrazide
CID 6880047
N'-((E)-(3,4-Dimethoxyphenyl)methylidene)-2-((4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetohydrazide
CID 6886066

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 170794753) is 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is CCCc1ccc(OCc2nnc(SCC(=O)N/N=C/c3ccc(OC)cc3)n2N)c(OC)c1.
What is the InChIKey of 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is KGPDSDMMVSLLJM-DHRITJCHSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-4-5-16-8-11-19(20(12-16)32-3)33-14-21-26-28-23(29(21)24)34-15-22(30)27-25-13-17-6-9-18(31-2)10-7-17/h6-13H,4-5,14-15,24H2,1-3H3,(H,27,30)/b25-13+.
What are the key properties of 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 484.58 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-methoxy-4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 170794753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).