4-[1-(3-nitrophenyl)triazol-4-yl]phenol

C14H10N4O3 — CID 156521610

IUPAC4-[1-(3-nitrophenyl)triazol-4-yl]phenol
SMILESO=[N+]([O-])c1cccc(-n2cc(-c3ccc(O)cc3)nn2)c1
InChIInChI=1S/C14H10N4O3/c19-13-6-4-10(5-7-13)14-9-17(16-15-14)11-2-1-3-12(8-11)18(20)21/h1-9,19H
InChIKeyZYOYRIXWYLGJQX-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.55
Rot. Bonds3

About 4-[1-(3-nitrophenyl)triazol-4-yl]phenol

4-[1-(3-nitrophenyl)triazol-4-yl]phenol (PubChem CID 156521610) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[1-(3-nitrophenyl)triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-(3-nitrophenyl)triazol-4-yl]phenol
PubChem CID156521610
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name4-[1-(3-nitrophenyl)triazol-4-yl]phenol
SMILESO=[N+]([O-])c1cccc(-n2cc(-c3ccc(O)cc3)nn2)c1
InChIInChI=1S/C14H10N4O3/c19-13-6-4-10(5-7-13)14-9-17(16-15-14)11-2-1-3-12(8-11)18(20)21/h1-9,19H
InChIKeyZYOYRIXWYLGJQX-UHFFFAOYSA-N
XLogP2.55
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-nitrophenyl)triazol-4-yl]phenol?
The IUPAC name of 4-[1-(3-nitrophenyl)triazol-4-yl]phenol (CID 156521610) is 4-[1-(3-nitrophenyl)triazol-4-yl]phenol.
What is the SMILES notation for 4-[1-(3-nitrophenyl)triazol-4-yl]phenol?
The canonical SMILES for 4-[1-(3-nitrophenyl)triazol-4-yl]phenol is O=[N+]([O-])c1cccc(-n2cc(-c3ccc(O)cc3)nn2)c1.
What is the InChIKey of 4-[1-(3-nitrophenyl)triazol-4-yl]phenol?
The InChIKey is ZYOYRIXWYLGJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-13-6-4-10(5-7-13)14-9-17(16-15-14)11-2-1-3-12(8-11)18(20)21/h1-9,19H.
What are the key properties of 4-[1-(3-nitrophenyl)triazol-4-yl]phenol?
4-[1-(3-nitrophenyl)triazol-4-yl]phenol has a molecular weight of 282.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-nitrophenyl)triazol-4-yl]phenol is sourced from PubChem (CID 156521610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).