6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C20H26N6O3S — CID 138988596

IUPAC6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCN(c2ccc3nnc(C)n3n2)CC1
InChIInChI=1S/C20H26N6O3S/c1-14-12-17(29-4)18(13-15(14)2)30(27,28)25-9-5-8-24(10-11-25)20-7-6-19-22-21-16(3)26(19)23-20/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyRFVHQYWZAZGRBS-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.96
Rot. Bonds4

About 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 138988596) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID138988596
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCN(c2ccc3nnc(C)n3n2)CC1
InChIInChI=1S/C20H26N6O3S/c1-14-12-17(29-4)18(13-15(14)2)30(27,28)25-9-5-8-24(10-11-25)20-7-6-19-22-21-16(3)26(19)23-20/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyRFVHQYWZAZGRBS-UHFFFAOYSA-N
XLogP1.96
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 42111553
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
3-methyl-6-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 97253244
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
3-cyclopropyl-6-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 119105960
3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488810
1-(2,5-dimethylphenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113075483
2-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridazin-3-one
CID 46335163

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 138988596) is 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCCN(c2ccc3nnc(C)n3n2)CC1.
What is the InChIKey of 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RFVHQYWZAZGRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-14-12-17(29-4)18(13-15(14)2)30(27,28)25-9-5-8-24(10-11-25)20-7-6-19-22-21-16(3)26(19)23-20/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 430.53 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 138988596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).