4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

C27H24N8O7 — CID 155748427

IUPAC4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESCCN(C)C(=O)c1cc(-c2cn(C3=CC(O)=C(C(=O)O)CC3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
InChIInChI=1S/C27H24N8O7/c1-3-33(2)25(38)14-8-19(21-12-34(31-29-21)15-4-6-17(26(39)40)23(36)10-15)28-20(9-14)22-13-35(32-30-22)16-5-7-18(27(41)42)24(37)11-16/h4,6,8-13,36-37H,3,5,7H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyXAFHONOUAAYMDY-UHFFFAOYSA-N
MW572.54 g/mol
LogP2.61
Rot. Bonds8

About 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 155748427) has the molecular formula C27H24N8O7 and a molecular weight of 572.54 g/mol. Its IUPAC name is 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID155748427
Molecular FormulaC27H24N8O7
Molecular Weight572.54 g/mol
Exact Mass572.18
IUPAC Name4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESCCN(C)C(=O)c1cc(-c2cn(C3=CC(O)=C(C(=O)O)CC3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
InChIInChI=1S/C27H24N8O7/c1-3-33(2)25(38)14-8-19(21-12-34(31-29-21)15-4-6-17(26(39)40)23(36)10-15)28-20(9-14)22-13-35(32-30-22)16-5-7-18(27(41)42)24(37)11-16/h4,6,8-13,36-37H,3,5,7H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyXAFHONOUAAYMDY-UHFFFAOYSA-N
XLogP2.61
TPSA209.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 155748427) is 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is CCN(C)C(=O)c1cc(-c2cn(C3=CC(O)=C(C(=O)O)CC3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1.
What is the InChIKey of 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is XAFHONOUAAYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O7/c1-3-33(2)25(38)14-8-19(21-12-34(31-29-21)15-4-6-17(26(39)40)23(36)10-15)28-20(9-14)22-13-35(32-30-22)16-5-7-18(27(41)42)24(37)11-16/h4,6,8-13,36-37H,3,5,7H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 572.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-(4-carboxy-3-hydroxycyclohexa-1,3-dien-1-yl)triazol-4-yl]-4-[ethyl(methyl)carbamoyl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 155748427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).