5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol

C8H7N5O3 — CID 135800718

IUPAC5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol
SMILESNc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(O)c1
InChIInChI=1S/C8H7N5O3/c9-4-1-2-5(6(14)3-4)7-10-8(12-11-7)13(15)16/h1-3,14H,9H2,(H,10,11,12)
InChIKeyDTZXGWMMZRGGCW-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.67
Rot. Bonds2

About 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol

5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 135800718) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol
PubChem CID135800718
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol
SMILESNc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(O)c1
InChIInChI=1S/C8H7N5O3/c9-4-1-2-5(6(14)3-4)7-10-8(12-11-7)13(15)16/h1-3,14H,9H2,(H,10,11,12)
InChIKeyDTZXGWMMZRGGCW-UHFFFAOYSA-N
XLogP0.67
TPSA130.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol (CID 135800718) is 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol is Nc1ccc(-c2n[nH]c([N+](=O)[O-])n2)c(O)c1.
What is the InChIKey of 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is DTZXGWMMZRGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c9-4-1-2-5(6(14)3-4)7-10-8(12-11-7)13(15)16/h1-3,14H,9H2,(H,10,11,12).
What are the key properties of 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol?
5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 221.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-nitro-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 135800718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).