4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

C11H10ClN5OS — CID 82048271

IUPAC4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOCc1nnc2sc(-c3cc(N)ccc3Cl)nn12
InChIInChI=1S/C11H10ClN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(13)2-3-8(7)12/h2-4H,5,13H2,1H3
InChIKeyWJKYNFGVVFQWQB-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.23
Rot. Bonds3

About 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 82048271) has the molecular formula C11H10ClN5OS and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID82048271
Molecular FormulaC11H10ClN5OS
Molecular Weight295.75 g/mol
Exact Mass295.03
IUPAC Name4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOCc1nnc2sc(-c3cc(N)ccc3Cl)nn12
InChIInChI=1S/C11H10ClN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(13)2-3-8(7)12/h2-4H,5,13H2,1H3
InChIKeyWJKYNFGVVFQWQB-UHFFFAOYSA-N
XLogP2.23
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 82048271) is 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is COCc1nnc2sc(-c3cc(N)ccc3Cl)nn12.
What is the InChIKey of 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is WJKYNFGVVFQWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)7-4-6(13)2-3-8(7)12/h2-4H,5,13H2,1H3.
What are the key properties of 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 295.75 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 82048271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).