3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine

C10H9BrN6O2 — CID 3818315

IUPAC3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrN6O2/c11-7-2-9-8(18-5-19-9)1-6(7)3-13-15-10-16-14-4-17(10)12/h1-4H,5,12H2,(H,15,16)
InChIKeyWYWLSJULPVHFII-UHFFFAOYSA-N
MW325.13 g/mol
LogP0.93
Rot. Bonds3

About 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 3818315) has the molecular formula C10H9BrN6O2 and a molecular weight of 325.13 g/mol. Its IUPAC name is 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID3818315
Molecular FormulaC10H9BrN6O2
Molecular Weight325.13 g/mol
Exact Mass324.00
IUPAC Name3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1cnnc1NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrN6O2/c11-7-2-9-8(18-5-19-9)1-6(7)3-13-15-10-16-14-4-17(10)12/h1-4H,5,12H2,(H,15,16)
InChIKeyWYWLSJULPVHFII-UHFFFAOYSA-N
XLogP0.93
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3706449
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 135501463
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline
CID 9076539
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126100153
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481

Frequently Asked Questions

What is the IUPAC name of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 3818315) is 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1cnnc1NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is WYWLSJULPVHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6O2/c11-7-2-9-8(18-5-19-9)1-6(7)3-13-15-10-16-14-4-17(10)12/h1-4H,5,12H2,(H,15,16).
What are the key properties of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 325.13 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3818315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).