3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine

C15H15BrN6O — CID 6271481

IUPAC3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCc1cc(Br)c(-c2ccc(/C=N\Nc3nncn3N)o2)cc1C
InChIInChI=1S/C15H15BrN6O/c1-9-5-12(13(16)6-10(9)2)14-4-3-11(23-14)7-18-20-15-21-19-8-22(15)17/h3-8H,17H2,1-2H3,(H,20,21)/b18-7-
InChIKeyRYEYWEZPHOOBQC-WSVATBPTSA-N
MW375.23 g/mol
LogP3.08
Rot. Bonds4

About 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 6271481) has the molecular formula C15H15BrN6O and a molecular weight of 375.23 g/mol. Its IUPAC name is 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID6271481
Molecular FormulaC15H15BrN6O
Molecular Weight375.23 g/mol
Exact Mass374.05
IUPAC Name3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCc1cc(Br)c(-c2ccc(/C=N\Nc3nncn3N)o2)cc1C
InChIInChI=1S/C15H15BrN6O/c1-9-5-12(13(16)6-10(9)2)14-4-3-11(23-14)7-18-20-15-21-19-8-22(15)17/h3-8H,17H2,1-2H3,(H,20,21)/b18-7-
InChIKeyRYEYWEZPHOOBQC-WSVATBPTSA-N
XLogP3.08
TPSA94.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6142995
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 4770469
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962204
3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962126
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3122084
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
CID 135810468

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine (CID 6271481) is 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is Cc1cc(Br)c(-c2ccc(/C=N\Nc3nncn3N)o2)cc1C.
What is the InChIKey of 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is RYEYWEZPHOOBQC-WSVATBPTSA-N. The full InChI is InChI=1S/C15H15BrN6O/c1-9-5-12(13(16)6-10(9)2)14-4-3-11(23-14)7-18-20-15-21-19-8-22(15)17/h3-8H,17H2,1-2H3,(H,20,21)/b18-7-.
What are the key properties of 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 375.23 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6271481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).