1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

C22H29N5O3S — CID 42432855

About 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42432855) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
• PubChem CID: 42432855
• Molecular Formula: C22H29N5O3S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
• SMILES: COCc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)o1
• InChI: InChI=1S/C22H29N5O3S/c1-26(12-19-8-9-20(30-19)15-28-2)14-21-24-25-22(27(21)13-18-7-5-11-29-18)31-16-17-6-3-4-10-23-17/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3/t18-/m0/s1
• InChIKey: GTYFYVNLOIYKPS-SFHVURJKSA-N
• XLogP: 3.52
• TPSA: 78.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 42432855) is 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

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

The canonical SMILES for 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is COCc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)o1.

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

The InChIKey is GTYFYVNLOIYKPS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-26(12-19-8-9-20(30-19)15-28-2)14-21-24-25-22(27(21)13-18-7-5-11-29-18)31-16-17-6-3-4-10-23-17/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3/t18-/m0/s1.

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

1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 443.57 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42432855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).