N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide

C20H15N5O4S — CID 108807375

IUPACN-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C20H15N5O4S/c26-17(14-4-2-1-3-5-14)10-11-18(27)21-19-22-20-24(23-19)16(12-30-20)13-6-8-15(9-7-13)25(28)29/h1-9,12H,10-11H2,(H,21,23,27)
InChIKeyYHICKISDLLNMMW-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.97
Rot. Bonds7

About N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide

N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide (PubChem CID 108807375) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
PubChem CID108807375
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC NameN-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C20H15N5O4S/c26-17(14-4-2-1-3-5-14)10-11-18(27)21-19-22-20-24(23-19)16(12-30-20)13-6-8-15(9-7-13)25(28)29/h1-9,12H,10-11H2,(H,21,23,27)
InChIKeyYHICKISDLLNMMW-UHFFFAOYSA-N
XLogP3.97
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.97
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

4-(4-methylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108807666
4-(3,4-dimethylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108808026
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108729091
4-(4-chlorophenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727919
2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108727914
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108802969
4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727904
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728520
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108729120
3-cyano-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808710
4-(3,4-dimethylphenyl)-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728065
3,4-difluoro-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108808676

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide (CID 108807375) is N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1.
What is the InChIKey of N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide?
The InChIKey is YHICKISDLLNMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-17(14-4-2-1-3-5-14)10-11-18(27)21-19-22-20-24(23-19)16(12-30-20)13-6-8-15(9-7-13)25(28)29/h1-9,12H,10-11H2,(H,21,23,27).
What are the key properties of N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide?
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide has a molecular weight of 421.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 108807375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).