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

C32H32N8O7 — CID 175703168

IUPAC3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)c1
InChIInChI=1S/C32H32N8O7/c1-3-5-13-38(14-6-4-2)30(43)19-15-22(24-17-39(36-34-24)26-11-7-9-20(28(26)41)31(44)45)33-23(16-19)25-18-40(37-35-25)27-12-8-10-21(29(27)42)32(46)47/h7-12,15-18,41-42H,3-6,13-14H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyGSFHEILIXNDMDY-UHFFFAOYSA-N
MW640.66 g/mol
LogP4.43
Rot. Bonds13

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

3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 175703168) has the molecular formula C32H32N8O7 and a molecular weight of 640.66 g/mol. Its IUPAC name is 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID175703168
Molecular FormulaC32H32N8O7
Molecular Weight640.66 g/mol
Exact Mass640.24
IUPAC Name3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESCCCCN(CCCC)C(=O)c1cc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)c1
InChIInChI=1S/C32H32N8O7/c1-3-5-13-38(14-6-4-2)30(43)19-15-22(24-17-39(36-34-24)26-11-7-9-20(28(26)41)31(44)45)33-23(16-19)25-18-40(37-35-25)27-12-8-10-21(29(27)42)32(46)47/h7-12,15-18,41-42H,3-6,13-14H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyGSFHEILIXNDMDY-UHFFFAOYSA-N
XLogP4.43
TPSA209.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 175703177
N-butyl-N-ethyl-3-(tetrazol-1-yl)benzamide
CID 78785165
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
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
6-[butyl(ethyl)carbamoyl]pyridine-2-carboxylic acid
CID 43558340
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
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
2-N,2-N,6-N,6-N-tetrahexylpyridine-2,6-dicarboxamide
CID 4094249
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 120691896
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
N,N-dibutyl-4-methoxybenzamide
CID 2163395

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 175703168) is 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is CCCCN(CCCC)C(=O)c1cc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)c1.
What is the InChIKey of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is GSFHEILIXNDMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O7/c1-3-5-13-38(14-6-4-2)30(43)19-15-22(24-17-39(36-34-24)26-11-7-9-20(28(26)41)31(44)45)33-23(16-19)25-18-40(37-35-25)27-12-8-10-21(29(27)42)32(46)47/h7-12,15-18,41-42H,3-6,13-14H2,1-2H3,(H,44,45)(H,46,47).
What are the key properties of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 640.66 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 175703168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).