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

C19H13F6N7O — CID 171409523

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

1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 171409523) has the molecular formula C19H13F6N7O and a molecular weight of 469.35 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
• PubChem CID: 171409523
• Molecular Formula: C19H13F6N7O
• Molecular Weight: 469.35 g/mol
• Exact Mass: 469.11
• IUPAC Name: 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
• SMILES: CC(NC(=O)Nc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ncnn1-c1ccc(C#N)cn1
• InChI: InChI=1S/C19H13F6N7O/c1-10(16-28-9-29-32(16)15-5-2-11(7-26)8-27-15)30-17(33)31-14-4-3-12(18(20,21)22)6-13(14)19(23,24)25/h2-6,8-10H,1H3,(H2,30,31,33)
• InChIKey: OKNYOQLRYDXZTC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 171409523) is 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.

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

The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is CC(NC(=O)Nc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ncnn1-c1ccc(C#N)cn1.

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

The InChIKey is OKNYOQLRYDXZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N7O/c1-10(16-28-9-29-32(16)15-5-2-11(7-26)8-27-15)30-17(33)31-14-4-3-12(18(20,21)22)6-13(14)19(23,24)25/h2-6,8-10H,1H3,(H2,30,31,33).

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

1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 469.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 171409523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).