1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea

C18H12BrClF3N7O — CID 171409444

About 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea

1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 171409444) has the molecular formula C18H12BrClF3N7O and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
• PubChem CID: 171409444
• Molecular Formula: C18H12BrClF3N7O
• Molecular Weight: 514.69 g/mol
• Exact Mass: 512.99
• IUPAC Name: 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
• SMILES: C[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Br)c1ncnn1-c1ccc(C#N)cn1
• InChI: InChI=1S/C18H12BrClF3N7O/c1-9(16-26-8-27-30(16)15-3-2-10(6-24)7-25-15)28-17(31)29-14-4-11(18(21,22)23)13(20)5-12(14)19/h2-5,7-9H,1H3,(H2,28,29,31)/t9-/m0/s1
• InChIKey: NENDMBPRRZSVNE-VIFPVBQESA-N
• XLogP: 4.85
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?

The IUPAC name of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 171409444) is 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.

What is the SMILES notation for 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?

The canonical SMILES for 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is C[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Br)c1ncnn1-c1ccc(C#N)cn1.

What is the InChIKey of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?

The InChIKey is NENDMBPRRZSVNE-VIFPVBQESA-N. The full InChI is InChI=1S/C18H12BrClF3N7O/c1-9(16-26-8-27-30(16)15-3-2-10(6-24)7-25-15)28-17(31)29-14-4-11(18(21,22)23)13(20)5-12(14)19/h2-5,7-9H,1H3,(H2,28,29,31)/t9-/m0/s1.

What are the key properties of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?

1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 514.69 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 171409444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).