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

C31H22N8O7 — CID 155436744

IUPAC4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NCc1ccccc1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
InChIInChI=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)
InChIKeyVMKFPAMMTXDOJV-UHFFFAOYSA-N
MW618.57 g/mol
LogP3.31
Rot. Bonds9

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 Name4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID155436744
Molecular FormulaC31H22N8O7
Molecular Weight618.57 g/mol
Exact Mass618.16
IUPAC Name4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NCc1ccccc1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
InChIInChI=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)
InChIKeyVMKFPAMMTXDOJV-UHFFFAOYSA-N
XLogP3.31
TPSA218.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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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).