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

C30H22N8O8S — CID 177154868

IUPAC4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3cn(-c4ccc(C(=O)O)c(O)c4)nn3)nc(-c3cn(-c4ccc(C(=O)O)c(O)c4)nn3)c2)cc1
InChIInChI=1S/C30H22N8O8S/c1-16-2-6-20(7-3-16)47(45,46)34-17-10-23(25-14-37(35-32-25)18-4-8-21(29(41)42)27(39)12-18)31-24(11-17)26-15-38(36-33-26)19-5-9-22(30(43)44)28(40)13-19/h2-15,39-40H,1H3,(H,31,34)(H,41,42)(H,43,44)
InChIKeyRMNQTQRMGISNLY-UHFFFAOYSA-N
MW654.62 g/mol
LogP3.49
Rot. Bonds9

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

4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 177154868) has the molecular formula C30H22N8O8S and a molecular weight of 654.62 g/mol. Its IUPAC name is 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID177154868
Molecular FormulaC30H22N8O8S
Molecular Weight654.62 g/mol
Exact Mass654.13
IUPAC Name4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3cn(-c4ccc(C(=O)O)c(O)c4)nn3)nc(-c3cn(-c4ccc(C(=O)O)c(O)c4)nn3)c2)cc1
InChIInChI=1S/C30H22N8O8S/c1-16-2-6-20(7-3-16)47(45,46)34-17-10-23(25-14-37(35-32-25)18-4-8-21(29(41)42)27(39)12-18)31-24(11-17)26-15-38(36-33-26)19-5-9-22(30(43)44)28(40)13-19/h2-15,39-40H,1H3,(H,31,34)(H,41,42)(H,43,44)
InChIKeyRMNQTQRMGISNLY-UHFFFAOYSA-N
XLogP3.49
TPSA235.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 177154868) is 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-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-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(-c3cn(-c4ccc(C(=O)O)c(O)c4)nn3)nc(-c3cn(-c4ccc(C(=O)O)c(O)c4)nn3)c2)cc1.
What is the InChIKey of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is RMNQTQRMGISNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N8O8S/c1-16-2-6-20(7-3-16)47(45,46)34-17-10-23(25-14-37(35-32-25)18-4-8-21(29(41)42)27(39)12-18)31-24(11-17)26-15-38(36-33-26)19-5-9-22(30(43)44)28(40)13-19/h2-15,39-40H,1H3,(H,31,34)(H,41,42)(H,43,44).
What are the key properties of 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 654.62 g/mol, XLogP of 3.49, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 177154868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).