[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride

C36H31ClF8N8O7 — CID 158780935

About [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride

[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride (PubChem CID 158780935) has the molecular formula C36H31ClF8N8O7 and a molecular weight of 875.13 g/mol. Its IUPAC name is [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride
• PubChem CID: 158780935
• Molecular Formula: C36H31ClF8N8O7
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.19
• IUPAC Name: [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride
• SMILES: COc1ccc(F)cc1-c1n[nH]c(CN)n1.COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.Cl.O=C(O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H14F4N4O3.C10H11FN4O.C8H5F3O3.ClH/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22;1-16-8-3-2-6(11)4-7(8)10-13-9(5-12)14-15-10;9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26);2-4H,5,12H2,1H3,(H,13,14,15);1-4H,(H,12,13);1H
• InChIKey: QTVBRLHVOAMLNI-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 212.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride?

The IUPAC name of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride (CID 158780935) is [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride.

What is the SMILES notation for [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride?

The canonical SMILES for [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride is COc1ccc(F)cc1-c1n[nH]c(CN)n1.COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.Cl.O=C(O)c1ccccc1OC(F)(F)F.

What is the InChIKey of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride?

The InChIKey is QTVBRLHVOAMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3.C10H11FN4O.C8H5F3O3.ClH/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22;1-16-8-3-2-6(11)4-7(8)10-13-9(5-12)14-15-10;9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26);2-4H,5,12H2,1H3,(H,13,14,15);1-4H,(H,12,13);1H.

What are the key properties of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride?

[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride has a molecular weight of 875.13 g/mol, XLogP of 7.23, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride is sourced from PubChem (CID 158780935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).