N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N6O3S — CID 28875219

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N/N=C(\C)c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C22H26N6O3S/c1-14-5-8-17(9-6-14)15(2)25-26-21-24-22(28-27-21)32-13-20(29)23-12-16-7-10-18(30-3)19(11-16)31-4/h5-11H,12-13H2,1-4H3,(H,23,29)(H2,24,26,27,28)/b25-15+
InChIKeyHTPBAQSTRPPHQK-MFKUBSTISA-N
MW454.56 g/mol
LogP3.37
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28875219) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID28875219
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N/N=C(\C)c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C22H26N6O3S/c1-14-5-8-17(9-6-14)15(2)25-26-21-24-22(28-27-21)32-13-20(29)23-12-16-7-10-18(30-3)19(11-16)31-4/h5-11H,12-13H2,1-4H3,(H,23,29)(H2,24,26,27,28)/b25-15+
InChIKeyHTPBAQSTRPPHQK-MFKUBSTISA-N
XLogP3.37
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9361168
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7830719
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135897511
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
N-[(3,4-dimethoxyphenyl)methyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 4852619
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
2-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733092
1-(2-adamantyl)-2-[[5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 19575424
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2089800

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28875219) is N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2n[nH]c(N/N=C(\C)c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HTPBAQSTRPPHQK-MFKUBSTISA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14-5-8-17(9-6-14)15(2)25-26-21-24-22(28-27-21)32-13-20(29)23-12-16-7-10-18(30-3)19(11-16)31-4/h5-11H,12-13H2,1-4H3,(H,23,29)(H2,24,26,27,28)/b25-15+.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.56 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28875219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).