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

C26H22N10O7 — CID 170187350

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

4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 170187350) has the molecular formula C26H22N10O7 and a molecular weight of 586.53 g/mol. Its IUPAC name is 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid
• PubChem CID: 170187350
• Molecular Formula: C26H22N10O7
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.17
• IUPAC Name: 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid
• SMILES: CN1NN(c2ccc(C(=O)O)c(O)c2)C=C1c1cc(C(=O)N=C(N)N)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1
• InChI: InChI=1S/C26H22N10O7/c1-34-20(11-36(33-34)14-3-5-16(25(42)43)22(38)9-14)18-7-12(23(39)30-26(27)28)6-17(29-18)19-10-35(32-31-19)13-2-4-15(24(40)41)21(37)8-13/h2-11,33,37-38H,1H3,(H,40,41)(H,42,43)(H4,27,28,30,39)
• InChIKey: HYOHKPZGJGGLLE-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 258.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid (CID 170187350) is 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid is CN1NN(c2ccc(C(=O)O)c(O)c2)C=C1c1cc(C(=O)N=C(N)N)cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)n1.

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

The InChIKey is HYOHKPZGJGGLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N10O7/c1-34-20(11-36(33-34)14-3-5-16(25(42)43)22(38)9-14)18-7-12(23(39)30-26(27)28)6-17(29-18)19-10-35(32-31-19)13-2-4-15(24(40)41)21(37)8-13/h2-11,33,37-38H,1H3,(H,40,41)(H,42,43)(H4,27,28,30,39).

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

4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 586.53 g/mol, XLogP of 0.72, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(diaminomethylidenecarbamoyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170187350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).