1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H15F2N7O2 — CID 171409468

About 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409468) has the molecular formula C16H15F2N7O2 and a molecular weight of 375.34 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• PubChem CID: 171409468
• Molecular Formula: C16H15F2N7O2
• Molecular Weight: 375.34 g/mol
• Exact Mass: 375.13
• IUPAC Name: 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• SMILES: C[C@H](NC(=O)Nc1ccccc1OC(F)F)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C16H15F2N7O2/c1-10(13-21-9-22-25(13)15-19-7-4-8-20-15)23-16(26)24-11-5-2-3-6-12(11)27-14(17)18/h2-10,14H,1H3,(H2,23,24,26)/t10-/m0/s1
• InChIKey: LZVYZWKWZFGQSK-JTQLQIEISA-N
• XLogP: 2.54
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.34
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409468) is 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1ccccc1OC(F)F)c1ncnn1-c1ncccn1.

What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The InChIKey is LZVYZWKWZFGQSK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15F2N7O2/c1-10(13-21-9-22-25(13)15-19-7-4-8-20-15)23-16(26)24-11-5-2-3-6-12(11)27-14(17)18/h2-10,14H,1H3,(H2,23,24,26)/t10-/m0/s1.

What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 375.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).