3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride

C14H15BrCl2N6O — CID 91962126

IUPAC3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCc1nnc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)n1N.Cl.Cl
InChIInChI=1S/C14H13BrN6O.2ClH/c1-9-18-20-14(21(9)16)19-17-8-12-6-7-13(22-12)10-2-4-11(15)5-3-10;;/h2-8H,16H2,1H3,(H,19,20);2*1H
InChIKeyRKXOJGXTDDPZBW-UHFFFAOYSA-N
MW434.13 g/mol
LogP3.61
Rot. Bonds4

About 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride

3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride (PubChem CID 91962126) has the molecular formula C14H15BrCl2N6O and a molecular weight of 434.13 g/mol. Its IUPAC name is 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
PubChem CID91962126
Molecular FormulaC14H15BrCl2N6O
Molecular Weight434.13 g/mol
Exact Mass431.99
IUPAC Name3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
SMILESCc1nnc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)n1N.Cl.Cl
InChIInChI=1S/C14H13BrN6O.2ClH/c1-9-18-20-14(21(9)16)19-17-8-12-6-7-13(22-12)10-2-4-11(15)5-3-10;;/h2-8H,16H2,1H3,(H,19,20);2*1H
InChIKeyRKXOJGXTDDPZBW-UHFFFAOYSA-N
XLogP3.61
TPSA94.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.13
LogP ≤ 53.61
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-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3122084
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962205
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,4-dimethylaniline
CID 124560954
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
3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962204
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2844460
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135439758
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042

Frequently Asked Questions

What is the IUPAC name of 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
The IUPAC name of 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride (CID 91962126) is 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride.
What is the SMILES notation for 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
The canonical SMILES for 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride is Cc1nnc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)n1N.Cl.Cl.
What is the InChIKey of 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
The InChIKey is RKXOJGXTDDPZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O.2ClH/c1-9-18-20-14(21(9)16)19-17-8-12-6-7-13(22-12)10-2-4-11(15)5-3-10;;/h2-8H,16H2,1H3,(H,19,20);2*1H.
What are the key properties of 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride?
3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride has a molecular weight of 434.13 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride is sourced from PubChem (CID 91962126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).