2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine

C18H26N4OS — CID 95329792

About 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine

2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine (PubChem CID 95329792) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
• PubChem CID: 95329792
• Molecular Formula: C18H26N4OS
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.18
• IUPAC Name: 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
• SMILES: CC(C)c1nnc2n1C[C@H](CNCC[S@@](=O)c1ccccc1)CC2
• InChI: InChI=1S/C18H26N4OS/c1-14(2)18-21-20-17-9-8-15(13-22(17)18)12-19-10-11-24(23)16-6-4-3-5-7-16/h3-7,14-15,19H,8-13H2,1-2H3/t15-,24+/m0/s1
• InChIKey: MSSXLGLHUSQRMA-IZHWHUGBSA-N
• XLogP: 2.36
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.50
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?

The IUPAC name of 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine (CID 95329792) is 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine.

What is the SMILES notation for 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?

The canonical SMILES for 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine is CC(C)c1nnc2n1C[C@H](CNCC[S@@](=O)c1ccccc1)CC2.

What is the InChIKey of 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?

The InChIKey is MSSXLGLHUSQRMA-IZHWHUGBSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-14(2)18-21-20-17-9-8-15(13-22(17)18)12-19-10-11-24(23)16-6-4-3-5-7-16/h3-7,14-15,19H,8-13H2,1-2H3/t15-,24+/m0/s1.

What are the key properties of 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?

2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine has a molecular weight of 346.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine is sourced from PubChem (CID 95329792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).