(2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

C16H22N4O2S — CID 96500595

About (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

(2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 96500595) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
• PubChem CID: 96500595
• Molecular Formula: C16H22N4O2S
• Molecular Weight: 334.45 g/mol
• Exact Mass: 334.15
• IUPAC Name: (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
• SMILES: O[C@@H](COCc1cccs1)CN1CCn2c(nnc2C2CC2)C1
• InChI: InChI=1S/C16H22N4O2S/c21-13(10-22-11-14-2-1-7-23-14)8-19-5-6-20-15(9-19)17-18-16(20)12-3-4-12/h1-2,7,12-13,21H,3-6,8-11H2/t13-/m1/s1
• InChIKey: NXPFSPFZWCUOCP-CYBMUJFWSA-N
• XLogP: 1.61
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?

The IUPAC name of (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 96500595) is (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?

The canonical SMILES for (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is O[C@@H](COCc1cccs1)CN1CCn2c(nnc2C2CC2)C1.

What is the InChIKey of (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?

The InChIKey is NXPFSPFZWCUOCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-13(10-22-11-14-2-1-7-23-14)8-19-5-6-20-15(9-19)17-18-16(20)12-3-4-12/h1-2,7,12-13,21H,3-6,8-11H2/t13-/m1/s1.

What are the key properties of (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?

(2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 334.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 96500595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).