3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

C21H27N5O2 — CID 126443492

About 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 126443492) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
• PubChem CID: 126443492
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
• SMILES: CC(C)n1cnnc1CN(C)C(=O)NCC[C@H](c1ccccc1)c1ccco1
• InChI: InChI=1S/C21H27N5O2/c1-16(2)26-15-23-24-20(26)14-25(3)21(27)22-12-11-18(19-10-7-13-28-19)17-8-5-4-6-9-17/h4-10,13,15-16,18H,11-12,14H2,1-3H3,(H,22,27)/t18-/m1/s1
• InChIKey: ZHXDHFKRQLORAD-GOSISDBHSA-N
• XLogP: 3.82
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?

The IUPAC name of 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (CID 126443492) is 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.

What is the SMILES notation for 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?

The canonical SMILES for 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is CC(C)n1cnnc1CN(C)C(=O)NCC[C@H](c1ccccc1)c1ccco1.

What is the InChIKey of 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?

The InChIKey is ZHXDHFKRQLORAD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16(2)26-15-23-24-20(26)14-25(3)21(27)22-12-11-18(19-10-7-13-28-19)17-8-5-4-6-9-17/h4-10,13,15-16,18H,11-12,14H2,1-3H3,(H,22,27)/t18-/m1/s1.

What are the key properties of 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?

3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 381.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 126443492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).