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

C21H19N5O4 — CID 1093538

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

4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 1093538) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 1093538
• Molecular Formula: C21H19N5O4
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.14
• IUPAC Name: 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C21H19N5O4/c1-12-17(19(27)25-15-5-3-4-6-16(15)30-2)18(26-21(24-12)22-11-23-26)13-7-9-14(10-8-13)20(28)29/h3-11,18H,1-2H3,(H,25,27)(H,28,29)(H,22,23,24)/t18-/m0/s1
• InChIKey: DIVWKGSOCQDOPU-SFHVURJKSA-N
• XLogP: 2.91
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 1093538) is 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

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

The canonical SMILES for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(=O)O)cc1.

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

The InChIKey is DIVWKGSOCQDOPU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-12-17(19(27)25-15-5-3-4-6-16(15)30-2)18(26-21(24-12)22-11-23-26)13-7-9-14(10-8-13)20(28)29/h3-11,18H,1-2H3,(H,25,27)(H,28,29)(H,22,23,24)/t18-/m0/s1.

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

4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 405.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 1093538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).