5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

C12H12BrIN4O — CID 64512191

IUPAC5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cc(Br)ccc2I)n[nH]1
InChIInChI=1S/C12H12BrIN4O/c1-7-15-11(17-16-7)6-18(2)12(19)9-5-8(13)3-4-10(9)14/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyIJHFKOGXTUAFAP-UHFFFAOYSA-N
MW435.06 g/mol
LogP2.75
Rot. Bonds3

About 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 64512191) has the molecular formula C12H12BrIN4O and a molecular weight of 435.06 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID64512191
Molecular FormulaC12H12BrIN4O
Molecular Weight435.06 g/mol
Exact Mass433.92
IUPAC Name5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cc(Br)ccc2I)n[nH]1
InChIInChI=1S/C12H12BrIN4O/c1-7-15-11(17-16-7)6-18(2)12(19)9-5-8(13)3-4-10(9)14/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyIJHFKOGXTUAFAP-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.06
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107872823
5-bromo-N-[(4-bromophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600040
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
5-bromo-N-[(4-fluorophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600097
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 113339204
N,6-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103718200
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
3,6-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazine-4-carboxamide
CID 64512743
5-bromo-2-iodo-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 47391163
5-bromo-2-iodo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31844680
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide
CID 64512779

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 64512191) is 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2cc(Br)ccc2I)n[nH]1.
What is the InChIKey of 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is IJHFKOGXTUAFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN4O/c1-7-15-11(17-16-7)6-18(2)12(19)9-5-8(13)3-4-10(9)14/h3-5H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 435.06 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 64512191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).