7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C18H12Cl2N4O — CID 59716854

IUPAC7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O
InChIInChI=1S/C18H12Cl2N4O/c1-23-18(25)24-17(22-23)16(12-4-8-14(20)9-5-12)15(10-21-24)11-2-6-13(19)7-3-11/h2-10H,1H3
InChIKeyKMFACXORYYQMLR-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.07
Rot. Bonds2

About 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716854) has the molecular formula C18H12Cl2N4O and a molecular weight of 371.23 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716854
Molecular FormulaC18H12Cl2N4O
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC Name7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O
InChIInChI=1S/C18H12Cl2N4O/c1-23-18(25)24-17(22-23)16(12-4-8-14(20)9-5-12)15(10-21-24)11-2-6-13(19)7-3-11/h2-10H,1H3
InChIKeyKMFACXORYYQMLR-UHFFFAOYSA-N
XLogP4.07
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716854) is 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is KMFACXORYYQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O/c1-23-18(25)24-17(22-23)16(12-4-8-14(20)9-5-12)15(10-21-24)11-2-6-13(19)7-3-11/h2-10H,1H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 371.23 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).