4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

C54H65ClN10O5 — CID 158262909

About 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158262909) has the molecular formula C54H65ClN10O5 and a molecular weight of 969.63 g/mol. Its IUPAC name is 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
• PubChem CID: 158262909
• Molecular Formula: C54H65ClN10O5
• Molecular Weight: 969.63 g/mol
• Exact Mass: 968.48
• IUPAC Name: 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
• SMILES: CCc1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(CCOC)n1.CCc1cc(C)c(C(=O)O)cc1-c1n[nH]c(CCOC)n1.Cl.N#Cc1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C27H31N5O2.C15H19N3O3.C12H14N2.ClH/c1-4-20-15-18(2)23(16-24(20)26-29-25(30-31-26)11-14-34-3)27(33)32-12-9-22(10-13-32)21-7-5-19(17-28)6-8-21;1-4-10-7-9(2)11(15(19)20)8-12(10)14-16-13(17-18-14)5-6-21-3;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,15-16,22H,4,9-14H2,1-3H3,(H,29,30,31);7-8H,4-6H2,1-3H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H
• InChIKey: VYZJCPPIHFIUMP-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 218.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.63
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

The IUPAC name of 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158262909) is 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

What is the SMILES notation for 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

The canonical SMILES for 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is CCc1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(CCOC)n1.CCc1cc(C)c(C(=O)O)cc1-c1n[nH]c(CCOC)n1.Cl.N#Cc1ccc(C2CCNCC2)cc1.

What is the InChIKey of 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

The InChIKey is VYZJCPPIHFIUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C15H19N3O3.C12H14N2.ClH/c1-4-20-15-18(2)23(16-24(20)26-29-25(30-31-26)11-14-34-3)27(33)32-12-9-22(10-13-32)21-7-5-19(17-28)6-8-21;1-4-10-7-9(2)11(15(19)20)8-12(10)14-16-13(17-18-14)5-6-21-3;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,15-16,22H,4,9-14H2,1-3H3,(H,29,30,31);7-8H,4-6H2,1-3H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H.

What are the key properties of 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 969.63 g/mol, XLogP of 9.10, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid;4-[1-[4-ethyl-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158262909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).