1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea

C16H23N7O2 — CID 126921122

IUPAC1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea
SMILESCc1nnc2ccc(N3CC(N(C)C(=O)NC4CCOCC4)C3)nn12
InChIInChI=1S/C16H23N7O2/c1-11-18-19-14-3-4-15(20-23(11)14)22-9-13(10-22)21(2)16(24)17-12-5-7-25-8-6-12/h3-4,12-13H,5-10H2,1-2H3,(H,17,24)
InChIKeyRTHFFZNBLQCXDF-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.44
Rot. Bonds3

About 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea

1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea (PubChem CID 126921122) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea
PubChem CID126921122
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea
SMILESCc1nnc2ccc(N3CC(N(C)C(=O)NC4CCOCC4)C3)nn12
InChIInChI=1S/C16H23N7O2/c1-11-18-19-14-3-4-15(20-23(11)14)22-9-13(10-22)21(2)16(24)17-12-5-7-25-8-6-12/h3-4,12-13H,5-10H2,1-2H3,(H,17,24)
InChIKeyRTHFFZNBLQCXDF-UHFFFAOYSA-N
XLogP0.44
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea (CID 126921122) is 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea is Cc1nnc2ccc(N3CC(N(C)C(=O)NC4CCOCC4)C3)nn12.
What is the InChIKey of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea?
The InChIKey is RTHFFZNBLQCXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-11-18-19-14-3-4-15(20-23(11)14)22-9-13(10-22)21(2)16(24)17-12-5-7-25-8-6-12/h3-4,12-13H,5-10H2,1-2H3,(H,17,24).
What are the key properties of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea?
1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea has a molecular weight of 345.41 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 126921122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).