5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline

C18H17N5O3S — CID 141457988

IUPAC5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline
SMILESCOc1ccc(-c2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1N
InChIInChI=1S/C18H17N5O3S/c1-24-13-6-5-11(8-12(13)19)17-22-23-16(20-21-18(23)27-17)10-4-7-14(25-2)15(9-10)26-3/h4-9H,19H2,1-3H3
InChIKeyAONRAMHWAUKIJI-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.13
Rot. Bonds5

About 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline

5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline (PubChem CID 141457988) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline
PubChem CID141457988
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline
SMILESCOc1ccc(-c2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1N
InChIInChI=1S/C18H17N5O3S/c1-24-13-6-5-11(8-12(13)19)17-22-23-16(20-21-18(23)27-17)10-4-7-14(25-2)15(9-10)26-3/h4-9H,19H2,1-3H3
InChIKeyAONRAMHWAUKIJI-UHFFFAOYSA-N
XLogP3.13
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline?
The IUPAC name of 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline (CID 141457988) is 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline.
What is the SMILES notation for 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline?
The canonical SMILES for 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline is COc1ccc(-c2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1N.
What is the InChIKey of 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline?
The InChIKey is AONRAMHWAUKIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-24-13-6-5-11(8-12(13)19)17-22-23-16(20-21-18(23)27-17)10-4-7-14(25-2)15(9-10)26-3/h4-9H,19H2,1-3H3.
What are the key properties of 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline?
5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline has a molecular weight of 383.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxyaniline is sourced from PubChem (CID 141457988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).