3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide

C10H9BrN6O3 — CID 102774820

IUPAC3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccc(Cn2cnc([N+](=O)[O-])n2)c(Br)c1
InChIInChI=1S/C10H9BrN6O3/c11-8-3-6(9(18)14-12)1-2-7(8)4-16-5-13-10(15-16)17(19)20/h1-3,5H,4,12H2,(H,14,18)
InChIKeyZVUGHVMPCKXNIL-UHFFFAOYSA-N
MW341.13 g/mol
LogP0.60
Rot. Bonds4

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

3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide (PubChem CID 102774820) has the molecular formula C10H9BrN6O3 and a molecular weight of 341.13 g/mol. Its IUPAC name is 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
PubChem CID102774820
Molecular FormulaC10H9BrN6O3
Molecular Weight341.13 g/mol
Exact Mass339.99
IUPAC Name3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccc(Cn2cnc([N+](=O)[O-])n2)c(Br)c1
InChIInChI=1S/C10H9BrN6O3/c11-8-3-6(9(18)14-12)1-2-7(8)4-16-5-13-10(15-16)17(19)20/h1-3,5H,4,12H2,(H,14,18)
InChIKeyZVUGHVMPCKXNIL-UHFFFAOYSA-N
XLogP0.60
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774845
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]furan-2-carbohydrazide
CID 63577972
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide
CID 4772348
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
CID 102774894
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzohydrazide
CID 102774824
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
CID 62464746
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide (CID 102774820) is 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide is NNC(=O)c1ccc(Cn2cnc([N+](=O)[O-])n2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide?
The InChIKey is ZVUGHVMPCKXNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6O3/c11-8-3-6(9(18)14-12)1-2-7(8)4-16-5-13-10(15-16)17(19)20/h1-3,5H,4,12H2,(H,14,18).
What are the key properties of 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide?
3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide has a molecular weight of 341.13 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).