2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide

C22H26N6O5S — CID 47094114

IUPAC2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C22H26N6O5S/c1-22(2,3)14-5-8-16(9-6-14)33-12-19-25-26-21(27(19)23)34-13-20(29)24-17-11-15(28(30)31)7-10-18(17)32-4/h5-11H,12-13,23H2,1-4H3,(H,24,29)
InChIKeyMZWGRQRPZODNGH-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.52
Rot. Bonds9

About 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide

2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 47094114) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID47094114
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Name2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C22H26N6O5S/c1-22(2,3)14-5-8-16(9-6-14)33-12-19-25-26-21(27(19)23)34-13-20(29)24-17-11-15(28(30)31)7-10-18(17)32-4/h5-11H,12-13,23H2,1-4H3,(H,24,29)
InChIKeyMZWGRQRPZODNGH-UHFFFAOYSA-N
XLogP3.52
TPSA147.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1021868
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4879934
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 18226771
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55399161
N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 55380068
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 34883337
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17359381
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126349162
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7743103
3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31716902
2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3137603

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 47094114) is 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc(C(C)(C)C)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is MZWGRQRPZODNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-22(2,3)14-5-8-16(9-6-14)33-12-19-25-26-21(27(19)23)34-13-20(29)24-17-11-15(28(30)31)7-10-18(17)32-4/h5-11H,12-13,23H2,1-4H3,(H,24,29).
What are the key properties of 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 486.55 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 47094114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).