N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H18N8O3S — CID 17049336

IUPACN-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccco3)n2N)c1
InChIInChI=1S/C17H18N8O3S/c1-11(26)20-12-4-2-5-13(8-12)21-15(27)10-29-17-24-23-16(25(17)18)22-19-9-14-6-3-7-28-14/h2-9H,10,18H2,1H3,(H,20,26)(H,21,27)(H,22,23)/b19-9+
InChIKeyHHNYUCXGOBEYOA-DJKKODMXSA-N
MW414.45 g/mol
LogP1.72
Rot. Bonds8

About N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17049336) has the molecular formula C17H18N8O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17049336
Molecular FormulaC17H18N8O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC NameN-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccco3)n2N)c1
InChIInChI=1S/C17H18N8O3S/c1-11(26)20-12-4-2-5-13(8-12)21-15(27)10-29-17-24-23-16(25(17)18)22-19-9-14-6-3-7-28-14/h2-9H,10,18H2,1H3,(H,20,26)(H,21,27)(H,22,23)/b19-9+
InChIKeyHHNYUCXGOBEYOA-DJKKODMXSA-N
XLogP1.72
TPSA152.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
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-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17049328
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17074739
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082
2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17049356
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048068
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048309
2-[[4-amino-5-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17075997
2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17049186
2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17049395
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17049808
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17074701
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17049843

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17049336) is N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccco3)n2N)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HHNYUCXGOBEYOA-DJKKODMXSA-N. The full InChI is InChI=1S/C17H18N8O3S/c1-11(26)20-12-4-2-5-13(8-12)21-15(27)10-29-17-24-23-16(25(17)18)22-19-9-14-6-3-7-28-14/h2-9H,10,18H2,1H3,(H,20,26)(H,21,27)(H,22,23)/b19-9+.
What are the key properties of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17049336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).