1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea

C13H20N6O2 — CID 129417157

IUPAC1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea
SMILESCCOc1ccc2nnc(CNC(=O)N[C@@H](C)CC)n2n1
InChIInChI=1S/C13H20N6O2/c1-4-9(3)15-13(20)14-8-11-17-16-10-6-7-12(21-5-2)18-19(10)11/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,20)/t9-/m0/s1
InChIKeyLQTVZOISSGBDMF-VIFPVBQESA-N
MW292.34 g/mol
LogP1.12
Rot. Bonds6

About 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea

1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea (PubChem CID 129417157) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea
PubChem CID129417157
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea
SMILESCCOc1ccc2nnc(CNC(=O)N[C@@H](C)CC)n2n1
InChIInChI=1S/C13H20N6O2/c1-4-9(3)15-13(20)14-8-11-17-16-10-6-7-12(21-5-2)18-19(10)11/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,20)/t9-/m0/s1
InChIKeyLQTVZOISSGBDMF-VIFPVBQESA-N
XLogP1.12
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea (CID 129417157) is 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea is CCOc1ccc2nnc(CNC(=O)N[C@@H](C)CC)n2n1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea?
The InChIKey is LQTVZOISSGBDMF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N6O2/c1-4-9(3)15-13(20)14-8-11-17-16-10-6-7-12(21-5-2)18-19(10)11/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,20)/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea?
1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea has a molecular weight of 292.34 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]urea is sourced from PubChem (CID 129417157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).