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

C9H9N5O3 — CID 100786248

IUPAC3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(OCc2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C9H9N5O3/c10-8-11-9(13-12-8)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyYUJCNRFLGTWJRZ-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.87
Rot. Bonds4

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

3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine (PubChem CID 100786248) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine
PubChem CID100786248
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(OCc2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C9H9N5O3/c10-8-11-9(13-12-8)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyYUJCNRFLGTWJRZ-UHFFFAOYSA-N
XLogP0.87
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.87
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

1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
4-[(3-nitrophenyl)methoxy]pyridin-3-amine
CID 143409687
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
2-[(3-nitrophenyl)methoxy]pyridine
CID 112788687
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
6-methyl-3-[(3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CID 78929256
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine (CID 100786248) is 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine is Nc1nc(OCc2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine?
The InChIKey is YUJCNRFLGTWJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c10-8-11-9(13-12-8)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13).
What are the key properties of 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine?
3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine has a molecular weight of 235.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 100786248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).