5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine

C9H9N5O3 — CID 104783357

IUPAC5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(N)n[nH]1
InChIInChI=1S/C9H9N5O3/c1-17-7-4-5(14(15)16)2-3-6(7)8-11-9(10)13-12-8/h2-4H,1H3,(H3,10,11,12,13)
InChIKeyPQMAFDLFFXSJBU-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.97
Rot. Bonds3

About 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine

5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 104783357) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID104783357
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(N)n[nH]1
InChIInChI=1S/C9H9N5O3/c1-17-7-4-5(14(15)16)2-3-6(7)8-11-9(10)13-12-8/h2-4H,1H3,(H3,10,11,12,13)
InChIKeyPQMAFDLFFXSJBU-UHFFFAOYSA-N
XLogP0.97
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
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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Related Compounds

5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 169499742
5-(4-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 169499779
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783582
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 66488042
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
CID 97288561
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 113452774
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 115412365
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine (CID 104783357) is 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine is COc1cc([N+](=O)[O-])ccc1-c1nc(N)n[nH]1.
What is the InChIKey of 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is PQMAFDLFFXSJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-17-7-4-5(14(15)16)2-3-6(7)8-11-9(10)13-12-8/h2-4H,1H3,(H3,10,11,12,13).
What are the key properties of 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 235.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 104783357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).