5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine

C9H10ClN5O — CID 106959213

IUPAC5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCc2cccnn2)o1
InChIInChI=1S/C9H10ClN5O/c1-6(10)8-14-15-9(16-8)11-5-7-3-2-4-12-13-7/h2-4,6H,5H2,1H3,(H,11,15)
InChIKeyRRJFCULOKFWZGZ-UHFFFAOYSA-N
MW239.67 g/mol
LogP1.77
Rot. Bonds4

About 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106959213) has the molecular formula C9H10ClN5O and a molecular weight of 239.67 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106959213
Molecular FormulaC9H10ClN5O
Molecular Weight239.67 g/mol
Exact Mass239.06
IUPAC Name5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCc2cccnn2)o1
InChIInChI=1S/C9H10ClN5O/c1-6(10)8-14-15-9(16-8)11-5-7-3-2-4-12-13-7/h2-4,6H,5H2,1H3,(H,11,15)
InChIKeyRRJFCULOKFWZGZ-UHFFFAOYSA-N
XLogP1.77
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.67
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine (CID 106959213) is 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(NCc2cccnn2)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is RRJFCULOKFWZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O/c1-6(10)8-14-15-9(16-8)11-5-7-3-2-4-12-13-7/h2-4,6H,5H2,1H3,(H,11,15).
What are the key properties of 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 239.67 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106959213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).