1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea

C16H24N6O2 — CID 95131195

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 95131195) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
• PubChem CID: 95131195
• Molecular Formula: C16H24N6O2
• Molecular Weight: 332.41 g/mol
• Exact Mass: 332.20
• IUPAC Name: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
• SMILES: CCn1cnnc1CNC(=O)NC[C@@H](c1ccco1)N1CCCC1
• InChI: InChI=1S/C16H24N6O2/c1-2-21-12-19-20-15(21)11-18-16(23)17-10-13(14-6-5-9-24-14)22-7-3-4-8-22/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H2,17,18,23)/t13-/m0/s1
• InChIKey: NWPYKXXUKVYISM-ZDUSSCGKSA-N
• XLogP: 1.53
• TPSA: 88.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.41
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?

The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea (CID 95131195) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea.

What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?

The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea is CCn1cnnc1CNC(=O)NC[C@@H](c1ccco1)N1CCCC1.

What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?

The InChIKey is NWPYKXXUKVYISM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-2-21-12-19-20-15(21)11-18-16(23)17-10-13(14-6-5-9-24-14)22-7-3-4-8-22/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H2,17,18,23)/t13-/m0/s1.

What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 332.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 95131195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).