3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

C29H21F3N4O2 — CID 118677318

About 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide

3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677318) has the molecular formula C29H21F3N4O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
• PubChem CID: 118677318
• Molecular Formula: C29H21F3N4O2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.16
• IUPAC Name: 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
• SMILES: COc1ccccc1-c1cccc(C(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C29H21F3N4O2/c1-38-26-8-3-2-7-25(26)20-5-4-6-21(17-20)28(37)34-23-13-9-19(10-14-23)27-33-18-36(35-27)24-15-11-22(12-16-24)29(30,31)32/h2-18H,1H3,(H,34,37)
• InChIKey: GJZPUHZHXKKBRT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?

The IUPAC name of 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677318) is 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

What is the SMILES notation for 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?

The canonical SMILES for 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is COc1ccccc1-c1cccc(C(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?

The InChIKey is GJZPUHZHXKKBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O2/c1-38-26-8-3-2-7-25(26)20-5-4-6-21(17-20)28(37)34-23-13-9-19(10-14-23)27-33-18-36(35-27)24-15-11-22(12-16-24)29(30,31)32/h2-18H,1H3,(H,34,37).

What are the key properties of 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?

3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).