6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H19N7O2 — CID 98267258

About 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 98267258) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 98267258
• Molecular Formula: C19H19N7O2
• Molecular Weight: 377.41 g/mol
• Exact Mass: 377.16
• IUPAC Name: 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: O=C(c1cnc2nc[nH]n2c1=O)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1
• InChI: InChI=1S/C19H19N7O2/c27-17(13-9-20-19-21-11-22-26(19)18(13)28)25-7-3-4-12(10-25)8-16-23-14-5-1-2-6-15(14)24-16/h1-2,5-6,9,11-12H,3-4,7-8,10H2,(H,23,24)(H,20,21,22)/t12-/m0/s1
• InChIKey: BJTMSNWZGGHDQA-LBPRGKRZSA-N
• XLogP: 1.39
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.41
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 98267258) is 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C(c1cnc2nc[nH]n2c1=O)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1.

What is the InChIKey of 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is BJTMSNWZGGHDQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N7O2/c27-17(13-9-20-19-21-11-22-26(19)18(13)28)25-7-3-4-12(10-25)8-16-23-14-5-1-2-6-15(14)24-16/h1-2,5-6,9,11-12H,3-4,7-8,10H2,(H,23,24)(H,20,21,22)/t12-/m0/s1.

What are the key properties of 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 377.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98267258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).