3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

C31H36N8 — CID 67202616

About 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 67202616) has the molecular formula C31H36N8 and a molecular weight of 520.69 g/mol. Its IUPAC name is 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 67202616
• Molecular Formula: C31H36N8
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.31
• IUPAC Name: 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc3c(c2)CCN(C2CCCC2)CCC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
• InChI: InChI=1S/C31H36N8/c32-30-34-31(33-25-15-14-21-10-6-17-38(18-16-23(21)19-25)26-11-2-3-12-26)37-39(30)28-20-24-9-5-8-22-7-1-4-13-27(22)29(24)36-35-28/h1,4,7,13-15,19-20,26H,2-3,5-6,8-12,16-18H2,(H3,32,33,34,37)
• InChIKey: FDDDVKQWJUZYLK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (CID 67202616) is 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)CCN(C2CCCC2)CCC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2.

What is the InChIKey of 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is FDDDVKQWJUZYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8/c32-30-34-31(33-25-15-14-21-10-6-17-38(18-16-23(21)19-25)26-11-2-3-12-26)37-39(30)28-20-24-9-5-8-22-7-1-4-13-27(22)29(24)36-35-28/h1,4,7,13-15,19-20,26H,2-3,5-6,8-12,16-18H2,(H3,32,33,34,37).

What are the key properties of 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?

3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 520.69 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67202616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).