2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

C21H25N7O3S — CID 17074849

IUPAC2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESCOc1ccc(/C(C)=N/Nc2nnc(SCC(=O)NCc3ccccc3)n2N)cc1OC
InChIInChI=1S/C21H25N7O3S/c1-14(16-9-10-17(30-2)18(11-16)31-3)24-25-20-26-27-21(28(20)22)32-13-19(29)23-12-15-7-5-4-6-8-15/h4-11H,12-13,22H2,1-3H3,(H,23,29)(H,25,26)/b24-14+
InChIKeyXJIDXFAFHUEWBL-ZVHZXABRSA-N
MW455.54 g/mol
LogP2.25
Rot. Bonds10

About 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide

2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (PubChem CID 17074849) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
PubChem CID17074849
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
SMILESCOc1ccc(/C(C)=N/Nc2nnc(SCC(=O)NCc3ccccc3)n2N)cc1OC
InChIInChI=1S/C21H25N7O3S/c1-14(16-9-10-17(30-2)18(11-16)31-3)24-25-20-26-27-21(28(20)22)32-13-19(29)23-12-15-7-5-4-6-8-15/h4-11H,12-13,22H2,1-3H3,(H,23,29)(H,25,26)/b24-14+
InChIKeyXJIDXFAFHUEWBL-ZVHZXABRSA-N
XLogP2.25
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.25
H-Bond Donors ≤ 53
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-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17076417
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 17074879
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17074820
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17074875
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076359
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076596
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17076601
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17076954
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17076496
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17076984
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17077453
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17048094

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide (CID 17074849) is 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)NCc3ccccc3)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
The InChIKey is XJIDXFAFHUEWBL-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-14(16-9-10-17(30-2)18(11-16)31-3)24-25-20-26-27-21(28(20)22)32-13-19(29)23-12-15-7-5-4-6-8-15/h4-11H,12-13,22H2,1-3H3,(H,23,29)(H,25,26)/b24-14+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide?
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide has a molecular weight of 455.54 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 17074849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).