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

C19H14ClN5O4S — CID 108802969

IUPAC3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
SMILESO=C(CCOc1ccc(Cl)cc1)Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C19H14ClN5O4S/c20-13-3-7-15(8-4-13)29-10-9-17(26)21-18-22-19-24(23-18)16(11-30-19)12-1-5-14(6-2-12)25(27)28/h1-8,11H,9-10H2,(H,21,23,26)
InChIKeyYGMVNJKJWRQHCD-UHFFFAOYSA-N
MW443.87 g/mol
LogP4.43
Rot. Bonds7

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

3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide (PubChem CID 108802969) has the molecular formula C19H14ClN5O4S and a molecular weight of 443.87 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
PubChem CID108802969
Molecular FormulaC19H14ClN5O4S
Molecular Weight443.87 g/mol
Exact Mass443.05
IUPAC Name3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
SMILESO=C(CCOc1ccc(Cl)cc1)Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C19H14ClN5O4S/c20-13-3-7-15(8-4-13)29-10-9-17(26)21-18-22-19-24(23-18)16(11-30-19)12-1-5-14(6-2-12)25(27)28/h1-8,11H,9-10H2,(H,21,23,26)
InChIKeyYGMVNJKJWRQHCD-UHFFFAOYSA-N
XLogP4.43
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.43
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
4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752923
2-(4-nitrophenoxy)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)acetamide
CID 108727914
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-naphthalen-2-yloxybutanamide
CID 108752423
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-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 108811234
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728432
4-(4-methylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108807666
4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752424
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728536
4-(3,4-dimethylphenyl)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108808026

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
The IUPAC name of 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide (CID 108802969) is 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide is O=C(CCOc1ccc(Cl)cc1)Nc1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2n1.
What is the InChIKey of 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
The InChIKey is YGMVNJKJWRQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4S/c20-13-3-7-15(8-4-13)29-10-9-17(26)21-18-22-19-24(23-18)16(11-30-19)12-1-5-14(6-2-12)25(27)28/h1-8,11H,9-10H2,(H,21,23,26).
What are the key properties of 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide has a molecular weight of 443.87 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide is sourced from PubChem (CID 108802969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).