3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one

C9H9N5O3 — CID 81488448

IUPAC3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O3/c10-5-8-11-12-9(15)13(8)6-2-1-3-7(4-6)14(16)17/h1-4H,5,10H2,(H,12,15)
InChIKeyRFDNIJVVAOIUIU-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.07
Rot. Bonds3

About 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one

3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 81488448) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
PubChem CID81488448
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O3/c10-5-8-11-12-9(15)13(8)6-2-1-3-7(4-6)14(16)17/h1-4H,5,10H2,(H,12,15)
InChIKeyRFDNIJVVAOIUIU-UHFFFAOYSA-N
XLogP-0.07
TPSA119.84 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 ≤ 5-0.07
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

3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 102654988
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
CID 90721926
4-[3-(aminomethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 81487919
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
CID 28690488
5-(aminomethyl)-3-(3-nitrophenyl)-1H-pyridazin-6-one
CID 82446437
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
8-amino-7-(3-nitrophenyl)-1H-purin-6-one
CID 137254738
3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 102655299
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one (CID 81488448) is 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RFDNIJVVAOIUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c10-5-8-11-12-9(15)13(8)6-2-1-3-7(4-6)14(16)17/h1-4H,5,10H2,(H,12,15).
What are the key properties of 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 235.20 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).