benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid

C27H23F3N4O3 — CID 118686465

About benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid

benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid (PubChem CID 118686465) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid
• PubChem CID: 118686465
• Molecular Formula: C27H23F3N4O3
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.17
• IUPAC Name: benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid
• SMILES: O=C(O)N(Cc1ccccc1)C1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
• InChI: InChI=1S/C27H23F3N4O3/c28-27(29,30)37-23-12-10-22(11-13-23)34-18-31-24(32-34)21-8-6-19(7-9-21)16-26(14-15-26)33(25(35)36)17-20-4-2-1-3-5-20/h1-13,18H,14-17H2,(H,35,36)
• InChIKey: YKWIDEHEIGOGLC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid (CID 118686465) is benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid.

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

The canonical SMILES for benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid is O=C(O)N(Cc1ccccc1)C1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1.

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

The InChIKey is YKWIDEHEIGOGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c28-27(29,30)37-23-12-10-22(11-13-23)34-18-31-24(32-34)21-8-6-19(7-9-21)16-26(14-15-26)33(25(35)36)17-20-4-2-1-3-5-20/h1-13,18H,14-17H2,(H,35,36).

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

benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid has a molecular weight of 508.50 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 118686465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).