4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride

C32H35ClN6O — CID 174453168

About 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride

4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride (PubChem CID 174453168) has the molecular formula C32H35ClN6O and a molecular weight of 555.13 g/mol. Its IUPAC name is 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride.

Molecular Properties

• Compound Name: 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride
• PubChem CID: 174453168
• Molecular Formula: C32H35ClN6O
• Molecular Weight: 555.13 g/mol
• Exact Mass: 554.26
• IUPAC Name: 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride
• SMILES: Cl.Cn1cc(C2=NNC(O)N2c2cn(CC3CCN(Cc4ccccc4)CC3)c3ccccc23)c2ccccc21
• InChI: InChI=1S/C32H34N6O.ClH/c1-35-21-27(25-11-5-7-13-28(25)35)31-33-34-32(39)38(31)30-22-37(29-14-8-6-12-26(29)30)20-24-15-17-36(18-16-24)19-23-9-3-2-4-10-23;/h2-14,21-22,24,32,34,39H,15-20H2,1H3;1H
• InChIKey: ZZRACDWGFJJFFL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 60.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.13
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride?

The IUPAC name of 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride (CID 174453168) is 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride.

What is the SMILES notation for 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride?

The canonical SMILES for 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride is Cl.Cn1cc(C2=NNC(O)N2c2cn(CC3CCN(Cc4ccccc4)CC3)c3ccccc23)c2ccccc21.

What is the InChIKey of 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride?

The InChIKey is ZZRACDWGFJJFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O.ClH/c1-35-21-27(25-11-5-7-13-28(25)35)31-33-34-32(39)38(31)30-22-37(29-14-8-6-12-26(29)30)20-24-15-17-36(18-16-24)19-23-9-3-2-4-10-23;/h2-14,21-22,24,32,34,39H,15-20H2,1H3;1H.

What are the key properties of 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride?

4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride has a molecular weight of 555.13 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride is sourced from PubChem (CID 174453168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).