1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

C24H28N6OS — CID 45224690

About 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 45224690) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
• PubChem CID: 45224690
• Molecular Formula: C24H28N6OS
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
• SMILES: CN(Cc1cc2ccccc2[nH]1)Cc1nnc(SCc2ccccn2)n1CC1CCCO1
• InChI: InChI=1S/C24H28N6OS/c1-29(14-20-13-18-7-2-3-10-22(18)26-20)16-23-27-28-24(30(23)15-21-9-6-12-31-21)32-17-19-8-4-5-11-25-19/h2-5,7-8,10-11,13,21,26H,6,9,12,14-17H2,1H3
• InChIKey: NUDBWWFTGKKYLA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?

The IUPAC name of 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 45224690) is 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

What is the SMILES notation for 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?

The canonical SMILES for 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is CN(Cc1cc2ccccc2[nH]1)Cc1nnc(SCc2ccccn2)n1CC1CCCO1.

What is the InChIKey of 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?

The InChIKey is NUDBWWFTGKKYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-29(14-20-13-18-7-2-3-10-22(18)26-20)16-23-27-28-24(30(23)15-21-9-6-12-31-21)32-17-19-8-4-5-11-25-19/h2-5,7-8,10-11,13,21,26H,6,9,12,14-17H2,1H3.

What are the key properties of 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?

1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 448.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 45224690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).