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

C17H17N5O2 — CID 47039228

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

1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea (PubChem CID 47039228) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea
• PubChem CID: 47039228
• Molecular Formula: C17H17N5O2
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.14
• IUPAC Name: 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea
• SMILES: O=C(NCc1ccoc1)Nc1cccc(-c2nnc3n2CCC3)c1
• InChI: InChI=1S/C17H17N5O2/c23-17(18-10-12-6-8-24-11-12)19-14-4-1-3-13(9-14)16-21-20-15-5-2-7-22(15)16/h1,3-4,6,8-9,11H,2,5,7,10H2,(H2,18,19,23)
• InChIKey: KJHOLTGJMMNQED-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea (CID 47039228) is 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea.

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

The canonical SMILES for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea is O=C(NCc1ccoc1)Nc1cccc(-c2nnc3n2CCC3)c1.

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

The InChIKey is KJHOLTGJMMNQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-17(18-10-12-6-8-24-11-12)19-14-4-1-3-13(9-14)16-21-20-15-5-2-7-22(15)16/h1,3-4,6,8-9,11H,2,5,7,10H2,(H2,18,19,23).

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

1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea has a molecular weight of 323.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(furan-3-ylmethyl)urea is sourced from PubChem (CID 47039228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).