1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea

C18H31N5O2 — CID 71923758

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESCCOC1CC(NC(=O)NC2CCCn3c(C)nnc32)C1(CC)CC
InChIInChI=1S/C18H31N5O2/c1-5-18(6-2)14(11-15(18)25-7-3)20-17(24)19-13-9-8-10-23-12(4)21-22-16(13)23/h13-15H,5-11H2,1-4H3,(H2,19,20,24)
InChIKeyCPVMDOQBIVXLDQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.70
Rot. Bonds6

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (PubChem CID 71923758) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
PubChem CID71923758
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESCCOC1CC(NC(=O)NC2CCCn3c(C)nnc32)C1(CC)CC
InChIInChI=1S/C18H31N5O2/c1-5-18(6-2)14(11-15(18)25-7-3)20-17(24)19-13-9-8-10-23-12(4)21-22-16(13)23/h13-15H,5-11H2,1-4H3,(H2,19,20,24)
InChIKeyCPVMDOQBIVXLDQ-UHFFFAOYSA-N
XLogP2.70
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (CID 71923758) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is CCOC1CC(NC(=O)NC2CCCn3c(C)nnc32)C1(CC)CC.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The InChIKey is CPVMDOQBIVXLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-18(6-2)14(11-15(18)25-7-3)20-17(24)19-13-9-8-10-23-12(4)21-22-16(13)23/h13-15H,5-11H2,1-4H3,(H2,19,20,24).
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea has a molecular weight of 349.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is sourced from PubChem (CID 71923758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).