3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid

C19H19N5O3 — CID 97187499

About 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid

3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97187499) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
• PubChem CID: 97187499
• Molecular Formula: C19H19N5O3
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.15
• IUPAC Name: 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
• SMILES: Cc1ccn2c(C(=O)N3CCC[C@@H](c4cccc(C(=O)O)c4)C3)nnc2n1
• InChI: InChI=1S/C19H19N5O3/c1-12-7-9-24-16(21-22-19(24)20-12)17(25)23-8-3-6-15(11-23)13-4-2-5-14(10-13)18(26)27/h2,4-5,7,9-10,15H,3,6,8,11H2,1H3,(H,26,27)/t15-/m1/s1
• InChIKey: FALZGCPCVDCTFV-OAHLLOKOSA-N
• XLogP: 2.15
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?

The IUPAC name of 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid (CID 97187499) is 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?

The canonical SMILES for 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid is Cc1ccn2c(C(=O)N3CCC[C@@H](c4cccc(C(=O)O)c4)C3)nnc2n1.

What is the InChIKey of 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?

The InChIKey is FALZGCPCVDCTFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12-7-9-24-16(21-22-19(24)20-12)17(25)23-8-3-6-15(11-23)13-4-2-5-14(10-13)18(26)27/h2,4-5,7,9-10,15H,3,6,8,11H2,1H3,(H,26,27)/t15-/m1/s1.

What are the key properties of 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?

3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97187499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).