3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide

C8H7BrN6O4 — CID 103099287

IUPAC3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
SMILESNNC(=O)c1occc1Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H7BrN6O4/c9-7-11-8(15(17)18)13-14(7)3-4-1-2-19-5(4)6(16)12-10/h1-2H,3,10H2,(H,12,16)
InChIKeyZLTVRILCYNQQRE-UHFFFAOYSA-N
MW331.09 g/mol
LogP0.19
Rot. Bonds4

About 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide

3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide (PubChem CID 103099287) has the molecular formula C8H7BrN6O4 and a molecular weight of 331.09 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
PubChem CID103099287
Molecular FormulaC8H7BrN6O4
Molecular Weight331.09 g/mol
Exact Mass329.97
IUPAC Name3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
SMILESNNC(=O)c1occc1Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H7BrN6O4/c9-7-11-8(15(17)18)13-14(7)3-4-1-2-19-5(4)6(16)12-10/h1-2H,3,10H2,(H,12,16)
InChIKeyZLTVRILCYNQQRE-UHFFFAOYSA-N
XLogP0.19
TPSA142.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
The IUPAC name of 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide (CID 103099287) is 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
The canonical SMILES for 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide is NNC(=O)c1occc1Cn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
The InChIKey is ZLTVRILCYNQQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN6O4/c9-7-11-8(15(17)18)13-14(7)3-4-1-2-19-5(4)6(16)12-10/h1-2H,3,10H2,(H,12,16).
What are the key properties of 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide?
3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide has a molecular weight of 331.09 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide is sourced from PubChem (CID 103099287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).