4-(1,2,4-thiadiazol-5-yloxymethyl)aniline

C9H9N3OS — CID 65274184

IUPAC4-(1,2,4-thiadiazol-5-yloxymethyl)aniline
SMILESNc1ccc(COc2ncns2)cc1
InChIInChI=1S/C9H9N3OS/c10-8-3-1-7(2-4-8)5-13-9-11-6-12-14-9/h1-4,6H,5,10H2
InChIKeyHZYGHQCJXKYGNB-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.70
Rot. Bonds3

About 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline

4-(1,2,4-thiadiazol-5-yloxymethyl)aniline (PubChem CID 65274184) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline.

Molecular Properties

Compound Name4-(1,2,4-thiadiazol-5-yloxymethyl)aniline
PubChem CID65274184
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-(1,2,4-thiadiazol-5-yloxymethyl)aniline
SMILESNc1ccc(COc2ncns2)cc1
InChIInChI=1S/C9H9N3OS/c10-8-3-1-7(2-4-8)5-13-9-11-6-12-14-9/h1-4,6H,5,10H2
InChIKeyHZYGHQCJXKYGNB-UHFFFAOYSA-N
XLogP1.70
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?
The IUPAC name of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline (CID 65274184) is 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline.
What is the SMILES notation for 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?
The canonical SMILES for 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline is Nc1ccc(COc2ncns2)cc1.
What is the InChIKey of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?
The InChIKey is HZYGHQCJXKYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-8-3-1-7(2-4-8)5-13-9-11-6-12-14-9/h1-4,6H,5,10H2.
What are the key properties of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?
4-(1,2,4-thiadiazol-5-yloxymethyl)aniline has a molecular weight of 207.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline is sourced from PubChem (CID 65274184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).