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

C14H20N4O2S — CID 95327138

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

(2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 95327138) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is (2S)-1-(3-methyl-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: (2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
• PubChem CID: 95327138
• Molecular Formula: C14H20N4O2S
• Molecular Weight: 308.41 g/mol
• Exact Mass: 308.13
• IUPAC Name: (2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
• SMILES: Cc1nnc2n1CCN(C[C@H](O)COCc1cccs1)C2
• InChI: InChI=1S/C14H20N4O2S/c1-11-15-16-14-8-17(4-5-18(11)14)7-12(19)9-20-10-13-3-2-6-21-13/h2-3,6,12,19H,4-5,7-10H2,1H3/t12-/m0/s1
• InChIKey: PNWVSKIRWIRQPQ-LBPRGKRZSA-N
• XLogP: 1.04
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.41
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methyl-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 (2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 95327138) is (2S)-1-(3-methyl-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 (2S)-1-(3-methyl-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 (2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is Cc1nnc2n1CCN(C[C@H](O)COCc1cccs1)C2.

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

The InChIKey is PNWVSKIRWIRQPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-11-15-16-14-8-17(4-5-18(11)14)7-12(19)9-20-10-13-3-2-6-21-13/h2-3,6,12,19H,4-5,7-10H2,1H3/t12-/m0/s1.

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

(2S)-1-(3-methyl-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 308.41 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-methyl-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 95327138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).