2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide

C18H13N5O4S — CID 108727914

IUPAC2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C18H13N5O4S/c24-16(10-27-14-8-6-13(7-9-14)23(25)26)19-17-20-18-22(21-17)15(11-28-18)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21,24)
InChIKeyGXHJIVQFEHCMPB-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.38
Rot. Bonds6

About 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide

2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide (PubChem CID 108727914) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
PubChem CID108727914
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C18H13N5O4S/c24-16(10-27-14-8-6-13(7-9-14)23(25)26)19-17-20-18-22(21-17)15(11-28-18)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21,24)
InChIKeyGXHJIVQFEHCMPB-UHFFFAOYSA-N
XLogP3.38
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108729017
N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 108751871
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728432
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108807375
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
4-(4-methylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108807666
N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 108727880
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728583
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-phenoxybutanamide
CID 108752294
2-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752902

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide?
The IUPAC name of 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide (CID 108727914) is 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide?
The canonical SMILES for 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc2scc(-c3ccccc3)n2n1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide?
The InChIKey is GXHJIVQFEHCMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c24-16(10-27-14-8-6-13(7-9-14)23(25)26)19-17-20-18-22(21-17)15(11-28-18)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21,24).
What are the key properties of 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide?
2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide has a molecular weight of 395.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide is sourced from PubChem (CID 108727914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).