1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone

C19H18N4O2S — CID 172674471

About 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone

1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone (PubChem CID 172674471) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone
• PubChem CID: 172674471
• Molecular Formula: C19H18N4O2S
• Molecular Weight: 366.45 g/mol
• Exact Mass: 366.12
• IUPAC Name: 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(C(=O)N2CCn3nc(-c4ccccc4)nc3[C@@H]2C)cs1
• InChI: InChI=1S/C19H18N4O2S/c1-12-18-20-17(14-6-4-3-5-7-14)21-23(18)9-8-22(12)19(25)15-10-16(13(2)24)26-11-15/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
• InChIKey: NNMILLAYFYYYBU-LBPRGKRZSA-N
• XLogP: 3.43
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone (CID 172674471) is 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCn3nc(-c4ccccc4)nc3[C@@H]2C)cs1.

What is the InChIKey of 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone?

The InChIKey is NNMILLAYFYYYBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-18-20-17(14-6-4-3-5-7-14)21-23(18)9-8-22(12)19(25)15-10-16(13(2)24)26-11-15/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1.

What are the key properties of 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone?

1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 366.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 172674471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).