4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C23H24N6O3S — CID 137090966

About 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 137090966) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
• PubChem CID: 137090966
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
• SMILES: CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc(C(=O)O)cc3)nc2N1
• InChI: InChI=1S/C23H24N6O3S/c1-13-18(20(24)30)19(15-8-10-17(11-9-15)28(2)3)29-22(25-13)26-23(27-29)33-12-14-4-6-16(7-5-14)21(31)32/h4-11,19H,12H2,1-3H3,(H2,24,30)(H,31,32)(H,25,26,27)
• InChIKey: GYIIBRSDPUPUAZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?

The IUPAC name of 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 137090966) is 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

What is the SMILES notation for 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?

The canonical SMILES for 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid is CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc(C(=O)O)cc3)nc2N1.

What is the InChIKey of 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?

The InChIKey is GYIIBRSDPUPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-13-18(20(24)30)19(15-8-10-17(11-9-15)28(2)3)29-22(25-13)26-23(27-29)33-12-14-4-6-16(7-5-14)21(31)32/h4-11,19H,12H2,1-3H3,(H2,24,30)(H,31,32)(H,25,26,27).

What are the key properties of 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?

4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 464.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 137090966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).