3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide

C44H45N9O5 — CID 158508808

About 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide

3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 158508808) has the molecular formula C44H45N9O5 and a molecular weight of 779.90 g/mol. Its IUPAC name is 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide
• PubChem CID: 158508808
• Molecular Formula: C44H45N9O5
• Molecular Weight: 779.90 g/mol
• Exact Mass: 779.35
• IUPAC Name: 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide
• SMILES: COC(C)c1ncnn1-c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
• InChI: InChI=1S/C25H26N6O2.C19H19N3O3/c1-16-5-7-19(8-6-16)20-11-21(25(32)30-17(2)23-14-26-9-10-27-23)13-22(12-20)31-24(18(3)33-4)28-15-29-31;1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22/h5-15,17-18H,1-4H3,(H,30,32);4-11,13H,1-3H3,(H,23,24)
• InChIKey: HKUGMGIOQSOTRK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 172.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.90
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?

The IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide (CID 158508808) is 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide.

What is the SMILES notation for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?

The canonical SMILES for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide is COC(C)c1ncnn1-c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1.COC(C)c1ncnn1-c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.

What is the InChIKey of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?

The InChIKey is HKUGMGIOQSOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C19H19N3O3/c1-16-5-7-19(8-6-16)20-11-21(25(32)30-17(2)23-14-26-9-10-27-23)13-22(12-20)31-24(18(3)33-4)28-15-29-31;1-12-4-6-14(7-5-12)15-8-16(19(23)24)10-17(9-15)22-18(13(2)25-3)20-11-21-22/h5-15,17-18H,1-4H3,(H,30,32);4-11,13H,1-3H3,(H,23,24).

What are the key properties of 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?

3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 779.90 g/mol, XLogP of 7.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 158508808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).