2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide

C18H25N7O2S — CID 17077232

IUPAC2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NN=C3CCCCC3)n2N)c(C)c1
InChIInChI=1S/C18H25N7O2S/c1-12-10-14(27-2)8-9-15(12)20-16(26)11-28-18-24-23-17(25(18)19)22-21-13-6-4-3-5-7-13/h8-10H,3-7,11,19H2,1-2H3,(H,20,26)(H,22,23)
InChIKeyFBKOMZFAFIXFGT-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.77
Rot. Bonds7

About 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide

2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide (PubChem CID 17077232) has the molecular formula C18H25N7O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
PubChem CID17077232
Molecular FormulaC18H25N7O2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NN=C3CCCCC3)n2N)c(C)c1
InChIInChI=1S/C18H25N7O2S/c1-12-10-14(27-2)8-9-15(12)20-16(26)11-28-18-24-23-17(25(18)19)22-21-13-6-4-3-5-7-13/h8-10H,3-7,11,19H2,1-2H3,(H,20,26)(H,22,23)
InChIKeyFBKOMZFAFIXFGT-UHFFFAOYSA-N
XLogP2.77
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17077182
2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 17075969
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17077256
2-[[4-amino-5-(2-cyclopentylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17077271
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17077191
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17077227
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-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17077255
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17048769
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 18580797
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17048767
3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077214

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide (CID 17077232) is 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(NN=C3CCCCC3)n2N)c(C)c1.
What is the InChIKey of 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
The InChIKey is FBKOMZFAFIXFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2S/c1-12-10-14(27-2)8-9-15(12)20-16(26)11-28-18-24-23-17(25(18)19)22-21-13-6-4-3-5-7-13/h8-10H,3-7,11,19H2,1-2H3,(H,20,26)(H,22,23).
What are the key properties of 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide is sourced from PubChem (CID 17077232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).