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

C29H24N8O7 — CID 139314616

IUPAC4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NC1CCCC1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
InChIInChI=1S/C29H24N8O7/c38-25-11-17(5-7-19(25)28(41)42)36-13-23(32-34-36)21-9-15(27(40)30-16-3-1-2-4-16)10-22(31-21)24-14-37(35-33-24)18-6-8-20(29(43)44)26(39)12-18/h5-14,16,38-39H,1-4H2,(H,30,40)(H,41,42)(H,43,44)
InChIKeyKLARDUHGMLHINS-UHFFFAOYSA-N
MW596.56 g/mol
LogP3.06
Rot. Bonds8

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

4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 139314616) has the molecular formula C29H24N8O7 and a molecular weight of 596.56 g/mol. Its IUPAC name is 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID139314616
Molecular FormulaC29H24N8O7
Molecular Weight596.56 g/mol
Exact Mass596.18
IUPAC Name4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NC1CCCC1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)c1
InChIInChI=1S/C29H24N8O7/c38-25-11-17(5-7-19(25)28(41)42)36-13-23(32-34-36)21-9-15(27(40)30-16-3-1-2-4-16)10-22(31-21)24-14-37(35-33-24)18-6-8-20(29(43)44)26(39)12-18/h5-14,16,38-39H,1-4H2,(H,30,40)(H,41,42)(H,43,44)
InChIKeyKLARDUHGMLHINS-UHFFFAOYSA-N
XLogP3.06
TPSA218.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 155446229
4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 170187362
3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 175703171
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
4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone
CID 165044789
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
4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid
CID 164735967
4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 177154955
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-hydroxy-4-(tetrazol-1-yl)benzoic acid
CID 855909
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 139314616) is 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(NC1CCCC1)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-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is KLARDUHGMLHINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O7/c38-25-11-17(5-7-19(25)28(41)42)36-13-23(32-34-36)21-9-15(27(40)30-16-3-1-2-4-16)10-22(31-21)24-14-37(35-33-24)18-6-8-20(29(43)44)26(39)12-18/h5-14,16,38-39H,1-4H2,(H,30,40)(H,41,42)(H,43,44).
What are the key properties of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 596.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 5 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-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 139314616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).