4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole

C16H21N7O — CID 98761266

IUPAC4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCc1nc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)oc1C
InChIInChI=1S/C16H21N7O/c1-11-8-21(9-16-18-12(2)13(3)24-16)6-7-22(11)15-5-4-14-19-17-10-23(14)20-15/h4-5,10-11H,6-9H2,1-3H3/t11-/m0/s1
InChIKeyCRCOSNWPRKBBFR-NSHDSACASA-N
MW327.39 g/mol
LogP1.44
Rot. Bonds3

About 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole

4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 98761266) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID98761266
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCc1nc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)oc1C
InChIInChI=1S/C16H21N7O/c1-11-8-21(9-16-18-12(2)13(3)24-16)6-7-22(11)15-5-4-14-19-17-10-23(14)20-15/h4-5,10-11H,6-9H2,1-3H3/t11-/m0/s1
InChIKeyCRCOSNWPRKBBFR-NSHDSACASA-N
XLogP1.44
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole (CID 98761266) is 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole is Cc1nc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)oc1C.
What is the InChIKey of 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is CRCOSNWPRKBBFR-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N7O/c1-11-8-21(9-16-18-12(2)13(3)24-16)6-7-22(11)15-5-4-14-19-17-10-23(14)20-15/h4-5,10-11H,6-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 327.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 98761266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).