3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide

C11H12BrN5 — CID 82799867

IUPAC3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2nc(C)nc2C)c(Br)c1
InChIInChI=1S/C11H12BrN5/c1-6-15-7(2)17(16-6)10-4-3-8(11(13)14)5-9(10)12/h3-5H,1-2H3,(H3,13,14)
InChIKeyLFOPVMDRHURGNX-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.93
Rot. Bonds2

About 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide

3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide (PubChem CID 82799867) has the molecular formula C11H12BrN5 and a molecular weight of 294.16 g/mol. Its IUPAC name is 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide
PubChem CID82799867
Molecular FormulaC11H12BrN5
Molecular Weight294.16 g/mol
Exact Mass293.03
IUPAC Name3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2nc(C)nc2C)c(Br)c1
InChIInChI=1S/C11H12BrN5/c1-6-15-7(2)17(16-6)10-4-3-8(11(13)14)5-9(10)12/h3-5H,1-2H3,(H3,13,14)
InChIKeyLFOPVMDRHURGNX-UHFFFAOYSA-N
XLogP1.93
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide (CID 82799867) is 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(-n2nc(C)nc2C)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide?
The InChIKey is LFOPVMDRHURGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5/c1-6-15-7(2)17(16-6)10-4-3-8(11(13)14)5-9(10)12/h3-5H,1-2H3,(H3,13,14).
What are the key properties of 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide?
3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide has a molecular weight of 294.16 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 82799867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).