5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride

C14H13ClN4O2 — CID 45265836

IUPAC5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride
SMILESCl.Nc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1
InChIInChI=1S/C14H12N4O2.ClH/c15-10-1-3-11(4-2-10)18-8-14(16-17-18)9-5-12(19)7-13(20)6-9;/h1-8,19-20H,15H2;1H
InChIKeyWJUQUHXZTDBQCE-UHFFFAOYSA-N
MW304.74 g/mol
LogP2.35
Rot. Bonds2

About 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride

5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride (PubChem CID 45265836) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride
PubChem CID45265836
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride
SMILESCl.Nc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1
InChIInChI=1S/C14H12N4O2.ClH/c15-10-1-3-11(4-2-10)18-8-14(16-17-18)9-5-12(19)7-13(20)6-9;/h1-8,19-20H,15H2;1H
InChIKeyWJUQUHXZTDBQCE-UHFFFAOYSA-N
XLogP2.35
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride (CID 45265836) is 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride is Cl.Nc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1.
What is the InChIKey of 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride?
The InChIKey is WJUQUHXZTDBQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2.ClH/c15-10-1-3-11(4-2-10)18-8-14(16-17-18)9-5-12(19)7-13(20)6-9;/h1-8,19-20H,15H2;1H.
What are the key properties of 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride?
5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride has a molecular weight of 304.74 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 45265836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).