(2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C21H21N5O2S2 — CID 94083148

About (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

(2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 94083148) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 94083148
• Molecular Formula: C21H21N5O2S2
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.11
• IUPAC Name: (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: Cc1ccc(-n2ccn3c(S[C@H](C)C(=O)NCc4cccs4)nnc3c2=O)cc1C
• InChI: InChI=1S/C21H21N5O2S2/c1-13-6-7-16(11-14(13)2)25-8-9-26-18(20(25)28)23-24-21(26)30-15(3)19(27)22-12-17-5-4-10-29-17/h4-11,15H,12H2,1-3H3,(H,22,27)/t15-/m1/s1
• InChIKey: TXOKHUJZGAYHQC-OAHLLOKOSA-N
• XLogP: 3.36
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 94083148) is (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc(-n2ccn3c(S[C@H](C)C(=O)NCc4cccs4)nnc3c2=O)cc1C.

What is the InChIKey of (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is TXOKHUJZGAYHQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-13-6-7-16(11-14(13)2)25-8-9-26-18(20(25)28)23-24-21(26)30-15(3)19(27)22-12-17-5-4-10-29-17/h4-11,15H,12H2,1-3H3,(H,22,27)/t15-/m1/s1.

What are the key properties of (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

(2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 439.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 94083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).