4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid

C16H11N5O3 — CID 167873761

IUPAC4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(O)c(-n2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIInChI=1S/C16H11N5O3/c22-15-4-2-10(16(23)24)6-14(15)21-8-13(19-20-21)9-1-3-12-11(5-9)7-17-18-12/h1-8,22H,(H,17,18)(H,23,24)
InChIKeyIUYMHKOCNLZHDK-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.21
Rot. Bonds3

About 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid

4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid (PubChem CID 167873761) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid
PubChem CID167873761
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC Name4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(O)c(-n2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIInChI=1S/C16H11N5O3/c22-15-4-2-10(16(23)24)6-14(15)21-8-13(19-20-21)9-1-3-12-11(5-9)7-17-18-12/h1-8,22H,(H,17,18)(H,23,24)
InChIKeyIUYMHKOCNLZHDK-UHFFFAOYSA-N
XLogP2.21
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid (CID 167873761) is 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid is O=C(O)c1ccc(O)c(-n2cc(-c3ccc4[nH]ncc4c3)nn2)c1.
What is the InChIKey of 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid?
The InChIKey is IUYMHKOCNLZHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3/c22-15-4-2-10(16(23)24)6-14(15)21-8-13(19-20-21)9-1-3-12-11(5-9)7-17-18-12/h1-8,22H,(H,17,18)(H,23,24).
What are the key properties of 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid?
4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid has a molecular weight of 321.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(1H-indazol-5-yl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 167873761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).