3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile

C16H17N5O2 — CID 164692640

About 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile

3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile (PubChem CID 164692640) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile
• PubChem CID: 164692640
• Molecular Formula: C16H17N5O2
• Molecular Weight: 311.35 g/mol
• Exact Mass: 311.14
• IUPAC Name: 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile
• SMILES: COCc1nnc2n1[C@@H](C)CN(C(=O)c1cccc(C#N)c1)C2
• InChI: InChI=1S/C16H17N5O2/c1-11-8-20(9-14-18-19-15(10-23-2)21(11)14)16(22)13-5-3-4-12(6-13)7-17/h3-6,11H,8-10H2,1-2H3/t11-/m0/s1
• InChIKey: STQHRJHKIWMPFV-NSHDSACASA-N
• XLogP: 1.51
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.35
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile?

The IUPAC name of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile (CID 164692640) is 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile.

What is the SMILES notation for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile?

The canonical SMILES for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile is COCc1nnc2n1[C@@H](C)CN(C(=O)c1cccc(C#N)c1)C2.

What is the InChIKey of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile?

The InChIKey is STQHRJHKIWMPFV-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O2/c1-11-8-20(9-14-18-19-15(10-23-2)21(11)14)16(22)13-5-3-4-12(6-13)7-17/h3-6,11H,8-10H2,1-2H3/t11-/m0/s1.

What are the key properties of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile?

3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile has a molecular weight of 311.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile is sourced from PubChem (CID 164692640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).