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

C36H26N10O10 — CID 160645761

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

4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 160645761) has the molecular formula C36H26N10O10 and a molecular weight of 758.66 g/mol. Its IUPAC name is 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid
• PubChem CID: 160645761
• Molecular Formula: C36H26N10O10
• Molecular Weight: 758.66 g/mol
• Exact Mass: 758.18
• IUPAC Name: 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid
• SMILES: O=C(CCCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
• InChI: InChI=1S/C36H26N10O10/c47-30(3-1-2-19-15-44(41-38-19)20-4-7-23(34(51)52)31(48)12-20)18-10-26(28-16-45(42-39-28)21-5-8-24(35(53)54)32(49)13-21)37-27(11-18)29-17-46(43-40-29)22-6-9-25(36(55)56)33(50)14-22/h4-17,48-50H,1-3H2,(H,51,52)(H,53,54)(H,55,56)
• InChIKey: RJTMQVBMVTURGA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 294.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 160645761) is 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(CCCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)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-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid?

The InChIKey is RJTMQVBMVTURGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N10O10/c47-30(3-1-2-19-15-44(41-38-19)20-4-7-23(34(51)52)31(48)12-20)18-10-26(28-16-45(42-39-28)21-5-8-24(35(53)54)32(49)13-21)37-27(11-18)29-17-46(43-40-29)22-6-9-25(36(55)56)33(50)14-22/h4-17,48-50H,1-3H2,(H,51,52)(H,53,54)(H,55,56).

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

4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 758.66 g/mol, XLogP of 3.57, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 160645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).