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

C15H21N5OS — CID 97048615

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

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea (PubChem CID 97048615) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea.

Molecular Properties

• Compound Name: 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
• PubChem CID: 97048615
• Molecular Formula: C15H21N5OS
• Molecular Weight: 319.43 g/mol
• Exact Mass: 319.15
• IUPAC Name: 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
• SMILES: CC[C@H](NC(=O)NCCc1nnc2n1CCC2)c1cccs1
• InChI: InChI=1S/C15H21N5OS/c1-2-11(12-5-4-10-22-12)17-15(21)16-8-7-14-19-18-13-6-3-9-20(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H2,16,17,21)/t11-/m0/s1
• InChIKey: MCBPDUDSKAJMEF-NSHDSACASA-N
• XLogP: 2.28
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.43
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(1S)-1-thiophen-2-ylpropyl]urea?

The IUPAC name of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea (CID 97048615) is 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]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-[(1S)-1-thiophen-2-ylpropyl]urea?

The canonical SMILES for 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea is CC[C@H](NC(=O)NCCc1nnc2n1CCC2)c1cccs1.

What is the InChIKey of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea?

The InChIKey is MCBPDUDSKAJMEF-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5OS/c1-2-11(12-5-4-10-22-12)17-15(21)16-8-7-14-19-18-13-6-3-9-20(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H2,16,17,21)/t11-/m0/s1.

What are the key properties of 1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea?

1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.28, 6 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-[(1S)-1-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 97048615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).