4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C17H12IN5O2S — CID 17162983

IUPAC4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCOc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C17H12IN5O2S/c1-25-14-7-4-11(16-22-23-9-19-21-17(23)26-16)8-13(14)20-15(24)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,20,24)
InChIKeyWRGKDMMREAWLAI-UHFFFAOYSA-N
MW477.29 g/mol
LogP3.72
Rot. Bonds4

About 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17162983) has the molecular formula C17H12IN5O2S and a molecular weight of 477.29 g/mol. Its IUPAC name is 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID17162983
Molecular FormulaC17H12IN5O2S
Molecular Weight477.29 g/mol
Exact Mass476.98
IUPAC Name4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCOc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C17H12IN5O2S/c1-25-14-7-4-11(16-22-23-9-19-21-17(23)26-16)8-13(14)20-15(24)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,20,24)
InChIKeyWRGKDMMREAWLAI-UHFFFAOYSA-N
XLogP3.72
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-ylbenzamide
CID 17162969
5-bromo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]pyridine-3-carboxamide
CID 17163066
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17163024
2,3-dichloro-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17162984
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 17163051
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]pentanamide
CID 17163026
2-(4-methoxyphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17163116
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenoxyacetamide
CID 17163102
2-(2-chlorophenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17163122
4-ethyl-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17066346
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
6-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910749

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The IUPAC name of 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17162983) is 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The canonical SMILES for 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The InChIKey is WRGKDMMREAWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12IN5O2S/c1-25-14-7-4-11(16-22-23-9-19-21-17(23)26-16)8-13(14)20-15(24)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,20,24).
What are the key properties of 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 477.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17162983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).