4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid

C28H26N8O7 — CID 139314560

About 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid

4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid (PubChem CID 139314560) has the molecular formula C28H26N8O7 and a molecular weight of 586.57 g/mol. Its IUPAC name is 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid
• PubChem CID: 139314560
• Molecular Formula: C28H26N8O7
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.19
• IUPAC Name: 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid
• SMILES: CC(C)(C)NC(=O)c1cc(C2=CN(c3ccc(C(=O)O)c(O)c3)NN2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
• InChI: InChI=1S/C28H26N8O7/c1-28(2,3)30-25(39)14-8-19(21-12-35(33-31-21)15-4-6-17(26(40)41)23(37)10-15)29-20(9-14)22-13-36(34-32-22)16-5-7-18(27(42)43)24(38)11-16/h4-13,31,33,37-38H,1-3H3,(H,30,39)(H,40,41)(H,42,43)
• InChIKey: FEVAGXHBAASQMV-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 215.06 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	586.57
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid (CID 139314560) is 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid is CC(C)(C)NC(=O)c1cc(C2=CN(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-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid?

The InChIKey is FEVAGXHBAASQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O7/c1-28(2,3)30-25(39)14-8-19(21-12-35(33-31-21)15-4-6-17(26(40)41)23(37)10-15)29-20(9-14)22-13-36(34-32-22)16-5-7-18(27(42)43)24(38)11-16/h4-13,31,33,37-38H,1-3H3,(H,30,39)(H,40,41)(H,42,43).

What are the key properties of 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid?

4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid has a molecular weight of 586.57 g/mol, XLogP of 2.49, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(tert-butylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]-1,2-dihydrotriazol-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 139314560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).