2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one

C11H7ClN4OS — CID 43407942

IUPAC2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1nnsc1Cl
InChIInChI=1S/C11H7ClN4OS/c12-10-9(14-15-18-10)6-16-11(17)8-4-2-1-3-7(8)5-13-16/h1-5H,6H2
InChIKeyJOXYAORXHSGURP-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.95
Rot. Bonds2

About 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one

2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one (PubChem CID 43407942) has the molecular formula C11H7ClN4OS and a molecular weight of 278.72 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one
PubChem CID43407942
Molecular FormulaC11H7ClN4OS
Molecular Weight278.72 g/mol
Exact Mass278.00
IUPAC Name2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1nnsc1Cl
InChIInChI=1S/C11H7ClN4OS/c12-10-9(14-15-18-10)6-16-11(17)8-4-2-1-3-7(8)5-13-16/h1-5H,6H2
InChIKeyJOXYAORXHSGURP-UHFFFAOYSA-N
XLogP1.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one (CID 43407942) is 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1nnsc1Cl.
What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one?
The InChIKey is JOXYAORXHSGURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4OS/c12-10-9(14-15-18-10)6-16-11(17)8-4-2-1-3-7(8)5-13-16/h1-5H,6H2.
What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one?
2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one has a molecular weight of 278.72 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiadiazol-4-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 43407942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).