[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

C19H16F3N5O2 — CID 129294677

About [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (PubChem CID 129294677) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• PubChem CID: 129294677
• Molecular Formula: C19H16F3N5O2
• Molecular Weight: 403.36 g/mol
• Exact Mass: 403.13
• IUPAC Name: [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• SMILES: NC(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C19H16F3N5O2/c20-19(21,22)29-14-7-5-13(6-8-14)27-10-24-17(26-27)12-3-1-11(2-4-12)15-9-16(15)25-18(23)28/h1-8,10,15-16H,9H2,(H3,23,25,28)
• InChIKey: FOTXEMAKNWOKSH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.36
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The IUPAC name of [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (CID 129294677) is [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

What is the SMILES notation for [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The canonical SMILES for [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is NC(=O)NC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The InChIKey is FOTXEMAKNWOKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)29-14-7-5-13(6-8-14)27-10-24-17(26-27)12-3-1-11(2-4-12)15-9-16(15)25-18(23)28/h1-8,10,15-16H,9H2,(H3,23,25,28).

What are the key properties of [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea has a molecular weight of 403.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is sourced from PubChem (CID 129294677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).