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

C29H24N8O7 — CID 175703171

IUPAC3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NC1CCCC1)c1cc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)c1
InChIInChI=1S/C29H24N8O7/c38-25-17(28(41)42)7-3-9-23(25)36-13-21(32-34-36)19-11-15(27(40)30-16-5-1-2-6-16)12-20(31-19)22-14-37(35-33-22)24-10-4-8-18(26(24)39)29(43)44/h3-4,7-14,16,38-39H,1-2,5-6H2,(H,30,40)(H,41,42)(H,43,44)
InChIKeyNFCVJUBKTUFIRK-UHFFFAOYSA-N
MW596.56 g/mol
LogP3.06
Rot. Bonds8

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

3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 175703171) has the molecular formula C29H24N8O7 and a molecular weight of 596.56 g/mol. Its IUPAC name is 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID175703171
Molecular FormulaC29H24N8O7
Molecular Weight596.56 g/mol
Exact Mass596.18
IUPAC Name3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NC1CCCC1)c1cc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)c1
InChIInChI=1S/C29H24N8O7/c38-25-17(28(41)42)7-3-9-23(25)36-13-21(32-34-36)19-11-15(27(40)30-16-5-1-2-6-16)12-20(31-19)22-14-37(35-33-22)24-10-4-8-18(26(24)39)29(43)44/h3-4,7-14,16,38-39H,1-2,5-6H2,(H,30,40)(H,41,42)(H,43,44)
InChIKeyNFCVJUBKTUFIRK-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-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 139314616
4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 155446229
3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(dibutylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 175703168
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]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 175703177
3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]-2-hydroxybenzoic acid
CID 175703205
2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
CID 177154904
N-cycloheptyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051684
N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 168514596
N-cyclobutyl-5-hydroxynaphthalene-2-carboxamide
CID 172677591
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
N-cyclopentyl-4-sulfanylbenzamide
CID 71194494

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 175703171) is 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-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-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(NC1CCCC1)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-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is NFCVJUBKTUFIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O7/c38-25-17(28(41)42)7-3-9-23(25)36-13-21(32-34-36)19-11-15(27(40)30-16-5-1-2-6-16)12-20(31-19)22-14-37(35-33-22)24-10-4-8-18(26(24)39)29(43)44/h3-4,7-14,16,38-39H,1-2,5-6H2,(H,30,40)(H,41,42)(H,43,44).
What are the key properties of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
3-[4-[6-[1-(3-carboxy-2-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 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 175703171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).