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

C11H9BrN6O — CID 102774845

IUPAC3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide
SMILESN#Cc1ncn(Cc2ccc(C(=O)NN)cc2Br)n1
InChIInChI=1S/C11H9BrN6O/c12-9-3-7(11(19)16-14)1-2-8(9)5-18-6-15-10(4-13)17-18/h1-3,6H,5,14H2,(H,16,19)
InChIKeyHBMRSXWRSMXYOM-UHFFFAOYSA-N
MW321.14 g/mol
LogP0.56
Rot. Bonds3

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

3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide (PubChem CID 102774845) has the molecular formula C11H9BrN6O and a molecular weight of 321.14 g/mol. Its IUPAC name is 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide
PubChem CID102774845
Molecular FormulaC11H9BrN6O
Molecular Weight321.14 g/mol
Exact Mass320.00
IUPAC Name3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide
SMILESN#Cc1ncn(Cc2ccc(C(=O)NN)cc2Br)n1
InChIInChI=1S/C11H9BrN6O/c12-9-3-7(11(19)16-14)1-2-8(9)5-18-6-15-10(4-13)17-18/h1-3,6H,5,14H2,(H,16,19)
InChIKeyHBMRSXWRSMXYOM-UHFFFAOYSA-N
XLogP0.56
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774820
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
CID 102774894
4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzohydrazide
CID 63581294
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzohydrazide
CID 102774824
1-[(2-hydrazinylquinolin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 62949579
3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)benzohydrazide
CID 102774711
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
CID 102774945
N-(4-amino-2-bromophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 62951789
3-bromo-4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzohydrazide
CID 102774826
3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
CID 102774778

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide (CID 102774845) is 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide is N#Cc1ncn(Cc2ccc(C(=O)NN)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide?
The InChIKey is HBMRSXWRSMXYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O/c12-9-3-7(11(19)16-14)1-2-8(9)5-18-6-15-10(4-13)17-18/h1-3,6H,5,14H2,(H,16,19).
What are the key properties of 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide?
3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide has a molecular weight of 321.14 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).