1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea

C18H31N5O2 — CID 75378388

IUPAC1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea
SMILESCCOC1CC(NC(=O)NCCc2nnc3n2CCC3)C1(CC)CC
InChIInChI=1S/C18H31N5O2/c1-4-18(5-2)13(12-14(18)25-6-3)20-17(24)19-10-9-16-22-21-15-8-7-11-23(15)16/h13-14H,4-12H2,1-3H3,(H2,19,20,24)
InChIKeyVKCDZWDWORNVBQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.05
Rot. Bonds8

About 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea (PubChem CID 75378388) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea
PubChem CID75378388
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea
SMILESCCOC1CC(NC(=O)NCCc2nnc3n2CCC3)C1(CC)CC
InChIInChI=1S/C18H31N5O2/c1-4-18(5-2)13(12-14(18)25-6-3)20-17(24)19-10-9-16-22-21-15-8-7-11-23(15)16/h13-14H,4-12H2,1-3H3,(H2,19,20,24)
InChIKeyVKCDZWDWORNVBQ-UHFFFAOYSA-N
XLogP2.05
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea?
The IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea (CID 75378388) is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea?
The canonical SMILES for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea is CCOC1CC(NC(=O)NCCc2nnc3n2CCC3)C1(CC)CC.
What is the InChIKey of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea?
The InChIKey is VKCDZWDWORNVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-18(5-2)13(12-14(18)25-6-3)20-17(24)19-10-9-16-22-21-15-8-7-11-23(15)16/h13-14H,4-12H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea?
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea has a molecular weight of 349.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)urea is sourced from PubChem (CID 75378388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).