2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

C57H69ClN10O5 — CID 158401801

About 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158401801) has the molecular formula C57H69ClN10O5 and a molecular weight of 1009.70 g/mol. Its IUPAC name is 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
• PubChem CID: 158401801
• Molecular Formula: C57H69ClN10O5
• Molecular Weight: 1009.70 g/mol
• Exact Mass: 1008.51
• IUPAC Name: 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
• SMILES: C.Cc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C28H31N5O2.C16H19N3O3.C12H14N2.CH4.ClH/c1-18-13-19(2)25(15-24(18)27-30-26(31-32-27)14-21-9-12-35-17-21)28(34)33-10-7-23(8-11-33)22-5-3-20(16-29)4-6-22;1-9-5-10(2)13(16(20)21)7-12(9)15-17-14(18-19-15)6-11-3-4-22-8-11;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h3-6,13,15,21,23H,7-12,14,17H2,1-2H3,(H,30,31,32);5,7,11H,3-4,6,8H2,1-2H3,(H,20,21)(H,17,18,19);1-4,12,14H,5-8H2;1H4;1H
• InChIKey: RJIYLXFGIGDPRR-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 218.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.70
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

The IUPAC name of 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158401801) is 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.

What is the SMILES notation for 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

The canonical SMILES for 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is C.Cc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2n[nH]c(CC3CCOC3)n2)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1.

What is the InChIKey of 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

The InChIKey is RJIYLXFGIGDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.C16H19N3O3.C12H14N2.CH4.ClH/c1-18-13-19(2)25(15-24(18)27-30-26(31-32-27)14-21-9-12-35-17-21)28(34)33-10-7-23(8-11-33)22-5-3-20(16-29)4-6-22;1-9-5-10(2)13(16(20)21)7-12(9)15-17-14(18-19-15)6-11-3-4-22-8-11;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h3-6,13,15,21,23H,7-12,14,17H2,1-2H3,(H,30,31,32);5,7,11H,3-4,6,8H2,1-2H3,(H,20,21)(H,17,18,19);1-4,12,14H,5-8H2;1H4;1H.

What are the key properties of 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 1009.70 g/mol, XLogP of 10.01, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoic acid;4-[1-[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158401801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).