1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea

C17H27N5O2 — CID 71994402

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea (PubChem CID 71994402) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea
• PubChem CID: 71994402
• Molecular Formula: C17H27N5O2
• Molecular Weight: 333.44 g/mol
• Exact Mass: 333.22
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea
• SMILES: CCOC1CC(NC(=O)NCc2nnc3n2CCC3)C12CCCC2
• InChI: InChI=1S/C17H27N5O2/c1-2-24-13-10-12(17(13)7-3-4-8-17)19-16(23)18-11-15-21-20-14-6-5-9-22(14)15/h12-13H,2-11H2,1H3,(H2,18,19,23)
• InChIKey: GRCWGCRYDJGUFZ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.44
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea?

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea (CID 71994402) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea.

What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea?

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea is CCOC1CC(NC(=O)NCc2nnc3n2CCC3)C12CCCC2.

What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea?

The InChIKey is GRCWGCRYDJGUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-24-13-10-12(17(13)7-3-4-8-17)19-16(23)18-11-15-21-20-14-6-5-9-22(14)15/h12-13H,2-11H2,1H3,(H2,18,19,23).

What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea?

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea has a molecular weight of 333.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea is sourced from PubChem (CID 71994402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).