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

C22H20F3N5O2 — CID 131991957

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

1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (PubChem CID 131991957) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

Molecular Properties

• Compound Name: 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• PubChem CID: 131991957
• Molecular Formula: C22H20F3N5O2
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.16
• IUPAC Name: 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• SMILES: C=NC(=O)NC1CCC(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1
• InChI: InChI=1S/C22H20F3N5O2/c1-26-21(31)28-17-7-6-16(12-17)14-2-4-15(5-3-14)20-27-13-30(29-20)18-8-10-19(11-9-18)32-22(23,24)25/h2-5,8-11,13,16-17H,1,6-7,12H2,(H,28,31)
• InChIKey: LODSKCYDICMTGU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (CID 131991957) is 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

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

The canonical SMILES for 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is C=NC(=O)NC1CCC(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C1.

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

The InChIKey is LODSKCYDICMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-26-21(31)28-17-7-6-16(12-17)14-2-4-15(5-3-14)20-27-13-30(29-20)18-8-10-19(11-9-18)32-22(23,24)25/h2-5,8-11,13,16-17H,1,6-7,12H2,(H,28,31).

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

1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea has a molecular weight of 443.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylidene-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is sourced from PubChem (CID 131991957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).