4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol

C8H6N4O3 — CID 137048656

IUPAC4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2ncn[nH]2)c1
InChIInChI=1S/C8H6N4O3/c13-7-2-1-5(12(14)15)3-6(7)8-9-4-10-11-8/h1-4,13H,(H,9,10,11)
InChIKeyDCURKCBKMLSOQO-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.09
Rot. Bonds2

About 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol

4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol (PubChem CID 137048656) has the molecular formula C8H6N4O3 and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol.

Molecular Properties

Compound Name4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
PubChem CID137048656
Molecular FormulaC8H6N4O3
Molecular Weight206.16 g/mol
Exact Mass206.04
IUPAC Name4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2ncn[nH]2)c1
InChIInChI=1S/C8H6N4O3/c13-7-2-1-5(12(14)15)3-6(7)8-9-4-10-11-8/h1-4,13H,(H,9,10,11)
InChIKeyDCURKCBKMLSOQO-UHFFFAOYSA-N
XLogP1.09
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
N-(2-hydroxy-5-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 103894307
2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
CID 136830892
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 135429554
2,4-dinitrophenol;2H-tetrazole
CID 154637642
2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
CID 135429496
4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
CID 135429569
2-(4-methoxy-2-pyridinyl)-4-nitrophenol
CID 135847666
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
azane;2,4-dinitrophenol;hydrate
CID 174664401
(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 136677516

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol?
The IUPAC name of 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol (CID 137048656) is 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol.
What is the SMILES notation for 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol?
The canonical SMILES for 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol is O=[N+]([O-])c1ccc(O)c(-c2ncn[nH]2)c1.
What is the InChIKey of 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol?
The InChIKey is DCURKCBKMLSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3/c13-7-2-1-5(12(14)15)3-6(7)8-9-4-10-11-8/h1-4,13H,(H,9,10,11).
What are the key properties of 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol?
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol has a molecular weight of 206.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol is sourced from PubChem (CID 137048656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).