2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C22H21N5S2 — CID 40686903

About 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 40686903) has the molecular formula C22H21N5S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
• PubChem CID: 40686903
• Molecular Formula: C22H21N5S2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.12
• IUPAC Name: 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
• SMILES: C[C@@H]1c2ccsc2CCN1Cn1nc(-c2cccnc2)n(-c2ccccc2)c1=S
• InChI: InChI=1S/C22H21N5S2/c1-16-19-10-13-29-20(19)9-12-25(16)15-26-22(28)27(18-7-3-2-4-8-18)21(24-26)17-6-5-11-23-14-17/h2-8,10-11,13-14,16H,9,12,15H2,1H3/t16-/m1/s1
• InChIKey: LMYPXRZJJMVTPF-MRXNPFEDSA-N
• XLogP: 5.10
• TPSA: 38.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 40686903) is 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is C[C@@H]1c2ccsc2CCN1Cn1nc(-c2cccnc2)n(-c2ccccc2)c1=S.

What is the InChIKey of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The InChIKey is LMYPXRZJJMVTPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5S2/c1-16-19-10-13-29-20(19)9-12-25(16)15-26-22(28)27(18-7-3-2-4-8-18)21(24-26)17-6-5-11-23-14-17/h2-8,10-11,13-14,16H,9,12,15H2,1H3/t16-/m1/s1.

What are the key properties of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 419.58 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 40686903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).