3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one

C8H8N8O — CID 163323771

IUPAC3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCn1cnc2cnn(Cc3nn[nH]n3)c(=O)c21
InChIInChI=1S/C8H8N8O/c1-15-4-9-5-2-10-16(8(17)7(5)15)3-6-11-13-14-12-6/h2,4H,3H2,1H3,(H,11,12,13,14)
InChIKeyOBCKPGUPGVDNQL-UHFFFAOYSA-N
MW232.21 g/mol
LogP-1.31
Rot. Bonds2

About 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one

3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one (PubChem CID 163323771) has the molecular formula C8H8N8O and a molecular weight of 232.21 g/mol. Its IUPAC name is 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one
PubChem CID163323771
Molecular FormulaC8H8N8O
Molecular Weight232.21 g/mol
Exact Mass232.08
IUPAC Name3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCn1cnc2cnn(Cc3nn[nH]n3)c(=O)c21
InChIInChI=1S/C8H8N8O/c1-15-4-9-5-2-10-16(8(17)7(5)15)3-6-11-13-14-12-6/h2,4H,3H2,1H3,(H,11,12,13,14)
InChIKeyOBCKPGUPGVDNQL-UHFFFAOYSA-N
XLogP-1.31
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one (CID 163323771) is 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one is Cn1cnc2cnn(Cc3nn[nH]n3)c(=O)c21.
What is the InChIKey of 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The InChIKey is OBCKPGUPGVDNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N8O/c1-15-4-9-5-2-10-16(8(17)7(5)15)3-6-11-13-14-12-6/h2,4H,3H2,1H3,(H,11,12,13,14).
What are the key properties of 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one has a molecular weight of 232.21 g/mol, XLogP of -1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2H-tetrazol-5-ylmethyl)imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 163323771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).