5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid

C28H22N4O6S — CID 94855194

About 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 94855194) has the molecular formula C28H22N4O6S and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 94855194
• Molecular Formula: C28H22N4O6S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.13
• IUPAC Name: 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: C[C@@H]1N=C(Sc2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(O)c3ccccc23)N(c2ccccc2)N1
• InChI: InChI=1S/C28H22N4O6S/c1-15-29-28(32(31-15)19-7-3-2-4-8-19)39-23-14-22(24(33)21-10-6-5-9-20(21)23)25(34)30-18-12-16(26(35)36)11-17(13-18)27(37)38/h2-15,31,33H,1H3,(H,30,34)(H,35,36)(H,37,38)/t15-/m1/s1
• InChIKey: GJKPQKNHYCMGME-OAHLLOKOSA-N
• XLogP: 5.01
• TPSA: 151.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 94855194) is 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid is C[C@@H]1N=C(Sc2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(O)c3ccccc23)N(c2ccccc2)N1.

What is the InChIKey of 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is GJKPQKNHYCMGME-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H22N4O6S/c1-15-29-28(32(31-15)19-7-3-2-4-8-19)39-23-14-22(24(33)21-10-6-5-9-20(21)23)25(34)30-18-12-16(26(35)36)11-17(13-18)27(37)38/h2-15,31,33H,1H3,(H,30,34)(H,35,36)(H,37,38)/t15-/m1/s1.

What are the key properties of 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?

5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 542.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 94855194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).