3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

C19H20N4OS — CID 136899101

About 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 136899101) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
• PubChem CID: 136899101
• Molecular Formula: C19H20N4OS
• Molecular Weight: 352.46 g/mol
• Exact Mass: 352.14
• IUPAC Name: 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
• SMILES: Cc1ccc([C@@H]2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1
• InChI: InChI=1S/C19H20N4OS/c1-13-6-8-14(9-7-13)16-12-15(17-4-3-11-25-17)20-19-21-18(5-2-10-24)22-23(16)19/h3-4,6-9,11-12,16,24H,2,5,10H2,1H3,(H,20,21,22)/t16-/m0/s1
• InChIKey: FJUCRHWWBWNBEW-INIZCTEOSA-N
• XLogP: 3.63
• TPSA: 62.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?

The IUPAC name of 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 136899101) is 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

What is the SMILES notation for 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?

The canonical SMILES for 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is Cc1ccc([C@@H]2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1.

What is the InChIKey of 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?

The InChIKey is FJUCRHWWBWNBEW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-6-8-14(9-7-13)16-12-15(17-4-3-11-25-17)20-19-21-18(5-2-10-24)22-23(16)19/h3-4,6-9,11-12,16,24H,2,5,10H2,1H3,(H,20,21,22)/t16-/m0/s1.

What are the key properties of 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?

3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 352.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 136899101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).