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

C10H10BrClN6O2 — CID 73449299

IUPAC3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrN6O2.ClH/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);1H
InChIKeyLOVAOXBVTBNZAY-UHFFFAOYSA-N
MW361.59 g/mol
LogP1.35
Rot. Bonds3

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

3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 73449299) has the molecular formula C10H10BrClN6O2 and a molecular weight of 361.59 g/mol. Its IUPAC name is 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID73449299
Molecular FormulaC10H10BrClN6O2
Molecular Weight361.59 g/mol
Exact Mass359.97
IUPAC Name3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrN6O2.ClH/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);1H
InChIKeyLOVAOXBVTBNZAY-UHFFFAOYSA-N
XLogP1.35
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 51.35
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'}

Analyze 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride with MolForge

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Related Compounds

3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
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;hydrochloride?
The IUPAC name of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 73449299) is 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is LOVAOXBVTBNZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6O2.ClH/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);1H.
What are the key properties of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 361.59 g/mol, XLogP of 1.35, 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;hydrochloride is sourced from PubChem (CID 73449299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).