4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one

C5H4ClN5O — CID 135519037

IUPAC4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one
SMILESCn1nnc2c(=O)[nH]nc(Cl)c21
InChIInChI=1S/C5H4ClN5O/c1-11-3-2(7-10-11)5(12)9-8-4(3)6/h1H3,(H,9,12)
InChIKeyQUJMQKAZNGNUBN-UHFFFAOYSA-N
MW185.57 g/mol
LogP-0.29
Rot. Bonds

About 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one

4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 135519037) has the molecular formula C5H4ClN5O and a molecular weight of 185.57 g/mol. Its IUPAC name is 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID135519037
Molecular FormulaC5H4ClN5O
Molecular Weight185.57 g/mol
Exact Mass185.01
IUPAC Name4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one
SMILESCn1nnc2c(=O)[nH]nc(Cl)c21
InChIInChI=1S/C5H4ClN5O/c1-11-3-2(7-10-11)5(12)9-8-4(3)6/h1H3,(H,9,12)
InChIKeyQUJMQKAZNGNUBN-UHFFFAOYSA-N
XLogP-0.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one (CID 135519037) is 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one is Cn1nnc2c(=O)[nH]nc(Cl)c21.
What is the InChIKey of 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is QUJMQKAZNGNUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5O/c1-11-3-2(7-10-11)5(12)9-8-4(3)6/h1H3,(H,9,12).
What are the key properties of 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one?
4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 185.57 g/mol, XLogP of -0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 135519037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).