4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine

C34H28N8S2 — CID 54047187

IUPAC4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
SMILESCc1nc2c(SCc3ccccc3)nnc(SCc3ccccc3)c2n1Cc1ccccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C34H28N8S2/c1-23-35-30-31(34(44-22-25-14-6-3-7-15-25)39-38-33(30)43-21-24-12-4-2-5-13-24)42(23)20-26-16-8-9-17-27(26)28-18-10-11-19-29(28)32-36-40-41-37-32/h2-19H,20-22H2,1H3,(H,36,37,40,41)
InChIKeyLQJWCHGMZQFBRT-UHFFFAOYSA-N
MW612.79 g/mol
LogP7.61
Rot. Bonds10

About 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine

4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine (PubChem CID 54047187) has the molecular formula C34H28N8S2 and a molecular weight of 612.79 g/mol. Its IUPAC name is 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine.

Molecular Properties

Compound Name4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
PubChem CID54047187
Molecular FormulaC34H28N8S2
Molecular Weight612.79 g/mol
Exact Mass612.19
IUPAC Name4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
SMILESCc1nc2c(SCc3ccccc3)nnc(SCc3ccccc3)c2n1Cc1ccccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C34H28N8S2/c1-23-35-30-31(34(44-22-25-14-6-3-7-15-25)39-38-33(30)43-21-24-12-4-2-5-13-24)42(23)20-26-16-8-9-17-27(26)28-18-10-11-19-29(28)32-36-40-41-37-32/h2-19H,20-22H2,1H3,(H,36,37,40,41)
InChIKeyLQJWCHGMZQFBRT-UHFFFAOYSA-N
XLogP7.61
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine-4,7-dicarbonitrile
CID 54263273
3-benzyl-6-propyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
CID 67846425
2-butyl-4-propyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 54252997
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
2-(2,2-dimethylpropyl)-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 54378868
[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
CID 54536144
2-butyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5H-imidazo[4,5-c]pyridin-4-one
CID 67882947
2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 20604731
8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911210
3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
8-methyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911492
5-methyl-7-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 18958912

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?
The IUPAC name of 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine (CID 54047187) is 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine.
What is the SMILES notation for 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?
The canonical SMILES for 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine is Cc1nc2c(SCc3ccccc3)nnc(SCc3ccccc3)c2n1Cc1ccccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?
The InChIKey is LQJWCHGMZQFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8S2/c1-23-35-30-31(34(44-22-25-14-6-3-7-15-25)39-38-33(30)43-21-24-12-4-2-5-13-24)42(23)20-26-16-8-9-17-27(26)28-18-10-11-19-29(28)32-36-40-41-37-32/h2-19H,20-22H2,1H3,(H,36,37,40,41).
What are the key properties of 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?
4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine has a molecular weight of 612.79 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine is sourced from PubChem (CID 54047187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).