(7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C17H14N4O3S — CID 136719545

About (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136719545) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136719545
• Molecular Formula: C17H14N4O3S
• Molecular Weight: 354.39 g/mol
• Exact Mass: 354.08
• IUPAC Name: (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: CSc1nc2n(n1)[C@@H](c1c(O)ccc3ccccc13)C=C(C(=O)O)N2
• InChI: InChI=1S/C17H14N4O3S/c1-25-17-19-16-18-11(15(23)24)8-12(21(16)20-17)14-10-5-3-2-4-9(10)6-7-13(14)22/h2-8,12,22H,1H3,(H,23,24)(H,18,19,20)/t12-/m1/s1
• InChIKey: IEPJVXOXSWWFSO-GFCCVEGCSA-N
• XLogP: 2.84
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.39
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136719545) is (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is CSc1nc2n(n1)[C@@H](c1c(O)ccc3ccccc13)C=C(C(=O)O)N2.

What is the InChIKey of (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is IEPJVXOXSWWFSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-25-17-19-16-18-11(15(23)24)8-12(21(16)20-17)14-10-5-3-2-4-9(10)6-7-13(14)22/h2-8,12,22H,1H3,(H,23,24)(H,18,19,20)/t12-/m1/s1.

What are the key properties of (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

(7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136719545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).