3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine

C12H16BrN7 — CID 3304306

IUPAC3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(NN=Cc2ccc(N(C)C)c(Br)c2)n1N
InChIInChI=1S/C12H16BrN7/c1-8-16-18-12(20(8)14)17-15-7-9-4-5-11(19(2)3)10(13)6-9/h4-7H,14H2,1-3H3,(H,17,18)
InChIKeyLBIYFVPNVXVVBV-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.57
Rot. Bonds4

About 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine

3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (PubChem CID 3304306) has the molecular formula C12H16BrN7 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
PubChem CID3304306
Molecular FormulaC12H16BrN7
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILESCc1nnc(NN=Cc2ccc(N(C)C)c(Br)c2)n1N
InChIInChI=1S/C12H16BrN7/c1-8-16-18-12(20(8)14)17-15-7-9-4-5-11(19(2)3)10(13)6-9/h4-7H,14H2,1-3H3,(H,17,18)
InChIKeyLBIYFVPNVXVVBV-UHFFFAOYSA-N
XLogP1.57
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.57
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-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6393141
3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3706449
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
CID 135829845
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
CID 136611931
N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-methylbenzamide
CID 19060941
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432

Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine (CID 3304306) is 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is Cc1nnc(NN=Cc2ccc(N(C)C)c(Br)c2)n1N.
What is the InChIKey of 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
The InChIKey is LBIYFVPNVXVVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN7/c1-8-16-18-12(20(8)14)17-15-7-9-4-5-11(19(2)3)10(13)6-9/h4-7H,14H2,1-3H3,(H,17,18).
What are the key properties of 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine?
3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine has a molecular weight of 338.21 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3304306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).