N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide

C20H30N5O2S+ — CID 5026486

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide
SMILESC[n+]1cn[nH]c1SCC(=O)NN=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H29N5O2S/c1-19(2,3)14-8-13(9-15(17(14)27)20(4,5)6)10-21-23-16(26)11-28-18-24-22-12-25(18)7/h8-10,12H,11H2,1-7H3,(H2,21,23,26,27)/p+1
InChIKeyXQYFTIIMRLAJKW-UHFFFAOYSA-O
MW404.56 g/mol
LogP2.78
Rot. Bonds5

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide (PubChem CID 5026486) has the molecular formula C20H30N5O2S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide
PubChem CID5026486
Molecular FormulaC20H30N5O2S+
Molecular Weight404.56 g/mol
Exact Mass404.21
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide
SMILESC[n+]1cn[nH]c1SCC(=O)NN=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H29N5O2S/c1-19(2,3)14-8-13(9-15(17(14)27)20(4,5)6)10-21-23-16(26)11-28-18-24-22-12-25(18)7/h8-10,12H,11H2,1-7H3,(H2,21,23,26,27)/p+1
InChIKeyXQYFTIIMRLAJKW-UHFFFAOYSA-O
XLogP2.78
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3957106
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135598960
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 137162288
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
CID 135852090
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
2-(4-chlorophenoxy)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 135827922
2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 137047391
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 137166773
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3419860

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide (CID 5026486) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide is C[n+]1cn[nH]c1SCC(=O)NN=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide?
The InChIKey is XQYFTIIMRLAJKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N5O2S/c1-19(2,3)14-8-13(9-15(17(14)27)20(4,5)6)10-21-23-16(26)11-28-18-24-22-12-25(18)7/h8-10,12H,11H2,1-7H3,(H2,21,23,26,27)/p+1.
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide has a molecular weight of 404.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 5026486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).