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

C16H17N5O2 — CID 71941289

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

1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (PubChem CID 71941289) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
• PubChem CID: 71941289
• Molecular Formula: C16H17N5O2
• Molecular Weight: 311.34 g/mol
• Exact Mass: 311.14
• IUPAC Name: 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
• SMILES: O=C(NCc1cc2ccccc2o1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H17N5O2/c22-16(18-10-15-20-19-14-6-3-7-21(14)15)17-9-12-8-11-4-1-2-5-13(11)23-12/h1-2,4-5,8H,3,6-7,9-10H2,(H2,17,18,22)
• InChIKey: CXGBKKCIWCKPCC-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.34
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (CID 71941289) is 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

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

The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is O=C(NCc1cc2ccccc2o1)NCc1nnc2n1CCC2.

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

The InChIKey is CXGBKKCIWCKPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-16(18-10-15-20-19-14-6-3-7-21(14)15)17-9-12-8-11-4-1-2-5-13(11)23-12/h1-2,4-5,8H,3,6-7,9-10H2,(H2,17,18,22).

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

1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea has a molecular weight of 311.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is sourced from PubChem (CID 71941289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).