4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid

C30H19N7O4 — CID 139314554

IUPAC4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc4[nH]c5ccc(-c6cn(-c7ccc(C(=O)O)cc7)nn6)cc5c4c3)nn2)cc1
InChIInChI=1S/C30H19N7O4/c38-29(39)17-1-7-21(8-2-17)36-15-27(32-34-36)19-5-11-25-23(13-19)24-14-20(6-12-26(24)31-25)28-16-37(35-33-28)22-9-3-18(4-10-22)30(40)41/h1-16,31H,(H,38,39)(H,40,41)
InChIKeyJGVKMPXHEDLYTA-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.21
Rot. Bonds6

About 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid

4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid (PubChem CID 139314554) has the molecular formula C30H19N7O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid
PubChem CID139314554
Molecular FormulaC30H19N7O4
Molecular Weight541.53 g/mol
Exact Mass541.15
IUPAC Name4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc4[nH]c5ccc(-c6cn(-c7ccc(C(=O)O)cc7)nn6)cc5c4c3)nn2)cc1
InChIInChI=1S/C30H19N7O4/c38-29(39)17-1-7-21(8-2-17)36-15-27(32-34-36)19-5-11-25-23(13-19)24-14-20(6-12-26(24)31-25)28-16-37(35-33-28)22-9-3-18(4-10-22)30(40)41/h1-16,31H,(H,38,39)(H,40,41)
InChIKeyJGVKMPXHEDLYTA-UHFFFAOYSA-N
XLogP5.21
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid (CID 139314554) is 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3ccc4[nH]c5ccc(-c6cn(-c7ccc(C(=O)O)cc7)nn6)cc5c4c3)nn2)cc1.
What is the InChIKey of 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid?
The InChIKey is JGVKMPXHEDLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N7O4/c38-29(39)17-1-7-21(8-2-17)36-15-27(32-34-36)19-5-11-25-23(13-19)24-14-20(6-12-26(24)31-25)28-16-37(35-33-28)22-9-3-18(4-10-22)30(40)41/h1-16,31H,(H,38,39)(H,40,41).
What are the key properties of 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid?
4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid has a molecular weight of 541.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-(4-carboxyphenyl)triazol-4-yl]-9H-carbazol-3-yl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 139314554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).