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

C54H61ClN10O5 — CID 157474995

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

2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 157474995) has the molecular formula C54H61ClN10O5 and a molecular weight of 965.60 g/mol. Its IUPAC name is 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
• PubChem CID: 157474995
• Molecular Formula: C54H61ClN10O5
• Molecular Weight: 965.60 g/mol
• Exact Mass: 964.45
• IUPAC Name: 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
• SMILES: COCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C3CC3)cc2C)n[nH]1.COCc1nc(-c2cc(C(=O)O)c(C3CC3)cc2C)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C27H29N5O2.C15H17N3O3.C12H14N2.ClH/c1-17-13-23(21-7-8-21)24(14-22(17)26-29-25(16-34-2)30-31-26)27(33)32-11-9-20(10-12-32)19-5-3-18(15-28)4-6-19;1-8-5-11(9-3-4-9)12(15(19)20)6-10(8)14-16-13(7-21-2)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h3-6,13-14,20-21H,7-12,16H2,1-2H3,(H,29,30,31);5-6,9H,3-4,7H2,1-2H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H
• InChIKey: AZUPFNCYBICHAV-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 218.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.60
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 157474995) is 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

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

The canonical SMILES for 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is COCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C3CC3)cc2C)n[nH]1.COCc1nc(-c2cc(C(=O)O)c(C3CC3)cc2C)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1.

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

The InChIKey is AZUPFNCYBICHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C15H17N3O3.C12H14N2.ClH/c1-17-13-23(21-7-8-21)24(14-22(17)26-29-25(16-34-2)30-31-26)27(33)32-11-9-20(10-12-32)19-5-3-18(15-28)4-6-19;1-8-5-11(9-3-4-9)12(15(19)20)6-10(8)14-16-13(7-21-2)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h3-6,13-14,20-21H,7-12,16H2,1-2H3,(H,29,30,31);5-6,9H,3-4,7H2,1-2H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H.

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

2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 965.60 g/mol, XLogP of 9.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoic acid;4-[1-[2-cyclopropyl-5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 157474995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).