2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide

C13H19N7O3S — CID 17344823

IUPAC2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(NN)n2N)c1OC
InChIInChI=1S/C13H19N7O3S/c1-22-9-5-3-4-8(11(9)23-2)6-16-10(21)7-24-13-19-18-12(17-14)20(13)15/h3-5H,6-7,14-15H2,1-2H3,(H,16,21)(H,17,18)
InChIKeyXBIASZJCBXLHJC-UHFFFAOYSA-N
MW353.41 g/mol
LogP-0.30
Rot. Bonds8

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

2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide (PubChem CID 17344823) has the molecular formula C13H19N7O3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
PubChem CID17344823
Molecular FormulaC13H19N7O3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(NN)n2N)c1OC
InChIInChI=1S/C13H19N7O3S/c1-22-9-5-3-4-8(11(9)23-2)6-16-10(21)7-24-13-19-18-12(17-14)20(13)15/h3-5H,6-7,14-15H2,1-2H3,(H,16,21)(H,17,18)
InChIKeyXBIASZJCBXLHJC-UHFFFAOYSA-N
XLogP-0.30
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46858826
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 84602258
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 46586301
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-chlorophenyl)ethyl]acetamide
CID 17344899
N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804670
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53365772
2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8647614
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 134001544
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 17074849
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide (CID 17344823) is 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2nnc(NN)n2N)c1OC.
What is the InChIKey of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
The InChIKey is XBIASZJCBXLHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O3S/c1-22-9-5-3-4-8(11(9)23-2)6-16-10(21)7-24-13-19-18-12(17-14)20(13)15/h3-5H,6-7,14-15H2,1-2H3,(H,16,21)(H,17,18).
What are the key properties of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide?
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide has a molecular weight of 353.41 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 17344823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).