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

C16H22N6OS — CID 75425428

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

1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (PubChem CID 75425428) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
• PubChem CID: 75425428
• Molecular Formula: C16H22N6OS
• Molecular Weight: 346.46 g/mol
• Exact Mass: 346.16
• IUPAC Name: 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
• SMILES: CC(NC(=O)NCCc1nnc2n1CCC2)c1csc(C2CC2)n1
• InChI: InChI=1S/C16H22N6OS/c1-10(12-9-24-15(19-12)11-4-5-11)18-16(23)17-7-6-14-21-20-13-3-2-8-22(13)14/h9-11H,2-8H2,1H3,(H2,17,18,23)
• InChIKey: NYNAOGXDLPUYRX-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.46
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea (CID 75425428) is 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea.

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

The canonical SMILES for 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is CC(NC(=O)NCCc1nnc2n1CCC2)c1csc(C2CC2)n1.

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

The InChIKey is NYNAOGXDLPUYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-10(12-9-24-15(19-12)11-4-5-11)18-16(23)17-7-6-14-21-20-13-3-2-8-22(13)14/h9-11H,2-8H2,1H3,(H2,17,18,23).

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

1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea has a molecular weight of 346.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea is sourced from PubChem (CID 75425428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).