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

C11H10BrIN4O — CID 103994456

IUPAC2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H10BrIN4O/c1-17-6-15-16-10(17)5-14-11(18)8-4-7(13)2-3-9(8)12/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyAVPDEEQSKJBVAX-UHFFFAOYSA-N
MW421.04 g/mol
LogP2.11
Rot. Bonds3

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

2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 103994456) has the molecular formula C11H10BrIN4O and a molecular weight of 421.04 g/mol. Its IUPAC name is 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID103994456
Molecular FormulaC11H10BrIN4O
Molecular Weight421.04 g/mol
Exact Mass419.91
IUPAC Name2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H10BrIN4O/c1-17-6-15-16-10(17)5-14-11(18)8-4-7(13)2-3-9(8)12/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyAVPDEEQSKJBVAX-UHFFFAOYSA-N
XLogP2.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730
3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
2-bromo-6-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 115678631
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
4-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 81242971
2-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79777537
2-(ethylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 62181122
5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301570
2,6-dichloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 106993375
2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63110019

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 103994456) is 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cn1cnnc1CNC(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is AVPDEEQSKJBVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN4O/c1-17-6-15-16-10(17)5-14-11(18)8-4-7(13)2-3-9(8)12/h2-4,6H,5H2,1H3,(H,14,18).
What are the key properties of 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 421.04 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 103994456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).