4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

C31H22N8O7 — CID 155436744

About 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 155436744) has the molecular formula C31H22N8O7 and a molecular weight of 618.57 g/mol. Its IUPAC name is 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
• PubChem CID: 155436744
• Molecular Formula: C31H22N8O7
• Molecular Weight: 618.57 g/mol
• Exact Mass: 618.16
• IUPAC Name: 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
• SMILES: O=C(NCc1ccccc1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
• InChI: InChI=1S/C31H22N8O7/c40-27-12-19(6-8-21(27)30(43)44)38-15-25(34-36-38)23-10-18(29(42)32-14-17-4-2-1-3-5-17)11-24(33-23)26-16-39(37-35-26)20-7-9-22(31(45)46)28(41)13-20/h1-13,15-16,40-41H,14H2,(H,32,42)(H,43,44)(H,45,46)
• InChIKey: VMKFPAMMTXDOJV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 218.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 155436744) is 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(NCc1ccccc1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1.

What is the InChIKey of 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The InChIKey is VMKFPAMMTXDOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N8O7/c40-27-12-19(6-8-21(27)30(43)44)38-15-25(34-36-38)23-10-18(29(42)32-14-17-4-2-1-3-5-17)11-24(33-23)26-16-39(37-35-26)20-7-9-22(31(45)46)28(41)13-20/h1-13,15-16,40-41H,14H2,(H,32,42)(H,43,44)(H,45,46).

What are the key properties of 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 618.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 155436744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).