2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C40H36F2N12O5 — CID 158508731

About 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 158508731) has the molecular formula C40H36F2N12O5 and a molecular weight of 802.80 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 158508731
• Molecular Formula: C40H36F2N12O5
• Molecular Weight: 802.80 g/mol
• Exact Mass: 802.29
• IUPAC Name: 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: Cc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccc(F)cc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C20H17FN6O2.C10H11FN4.C10H8N2O3/c1-12-23-19(27-29-12)14-3-2-4-15(11-14)20(28)22-10-9-17-24-18(26-25-17)13-5-7-16(21)8-6-13;11-8-3-1-7(2-4-8)10-13-9(5-6-12)14-15-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,11H,9-10H2,1H3,(H,22,28)(H,24,25,26);1-4H,5-6,12H2,(H,13,14,15);2-5H,1H3,(H,13,14)
• InChIKey: HKUAETVGVLVZTI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 253.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 158508731) is 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)NCCc3nc(-c4ccc(F)cc4)n[nH]3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1nc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is HKUAETVGVLVZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2.C10H11FN4.C10H8N2O3/c1-12-23-19(27-29-12)14-3-2-4-15(11-14)20(28)22-10-9-17-24-18(26-25-17)13-5-7-16(21)8-6-13;11-8-3-1-7(2-4-8)10-13-9(5-6-12)14-15-10;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,11H,9-10H2,1H3,(H,22,28)(H,24,25,26);1-4H,5-6,12H2,(H,13,14,15);2-5H,1H3,(H,13,14).

What are the key properties of 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 802.80 g/mol, XLogP of 5.80, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine;N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 158508731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).