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

C16H13F3IN7O — CID 174221857

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

1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221857) has the molecular formula C16H13F3IN7O and a molecular weight of 503.23 g/mol. Its IUPAC name is 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• PubChem CID: 174221857
• Molecular Formula: C16H13F3IN7O
• Molecular Weight: 503.23 g/mol
• Exact Mass: 503.02
• IUPAC Name: 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• SMILES: CC(NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C16H13F3IN7O/c1-9(13-23-8-24-27(13)14-21-5-2-6-22-14)25-15(28)26-12-4-3-10(7-11(12)20)16(17,18)19/h2-9H,1H3,(H2,25,26,28)
• InChIKey: SNNHQASNKDRNQR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.23
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221857) is 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

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

The canonical SMILES for 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)Nc1ccc(C(F)(F)F)cc1I)c1ncnn1-c1ncccn1.

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

The InChIKey is SNNHQASNKDRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN7O/c1-9(13-23-8-24-27(13)14-21-5-2-6-22-14)25-15(28)26-12-4-3-10(7-11(12)20)16(17,18)19/h2-9H,1H3,(H2,25,26,28).

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

1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 503.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).