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

C11H11BrN6O2 — CID 3706449

IUPAC3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(NN=Cc2cc3c(cc2Br)OCO3)n1N
InChIInChI=1S/C11H11BrN6O2/c1-6-15-17-11(18(6)13)16-14-4-7-2-9-10(3-8(7)12)20-5-19-9/h2-4H,5,13H2,1H3,(H,16,17)
InChIKeyXLZVUEGFCCHHIQ-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.24
Rot. Bonds3

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

3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (PubChem CID 3706449) has the molecular formula C11H11BrN6O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
PubChem CID3706449
Molecular FormulaC11H11BrN6O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(NN=Cc2cc3c(cc2Br)OCO3)n1N
InChIInChI=1S/C11H11BrN6O2/c1-6-15-17-11(18(6)13)16-14-4-7-2-9-10(3-8(7)12)20-5-19-9/h2-4H,5,13H2,1H3,(H,16,17)
InChIKeyXLZVUEGFCCHHIQ-UHFFFAOYSA-N
XLogP1.24
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.24
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
CID 3818315
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6293419
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3304306
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline
CID 9076539
1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine
CID 3626504

Frequently Asked Questions

What is the IUPAC name of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (CID 3706449) is 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is Cc1nnc(NN=Cc2cc3c(cc2Br)OCO3)n1N.
What is the InChIKey of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The InChIKey is XLZVUEGFCCHHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN6O2/c1-6-15-17-11(18(6)13)16-14-4-7-2-9-10(3-8(7)12)20-5-19-9/h2-4H,5,13H2,1H3,(H,16,17).
What are the key properties of 3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine has a molecular weight of 339.15 g/mol, XLogP of 1.24, 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]-5-methyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3706449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).