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

C11H10BrFN4O — CID 103706759

IUPAC3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFN4O/c1-17-6-15-16-10(17)5-14-11(18)7-2-3-9(13)8(12)4-7/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyREDDSMHCOMMOEL-UHFFFAOYSA-N
MW313.13 g/mol
LogP1.65
Rot. Bonds3

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

3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 103706759) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID103706759
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFN4O/c1-17-6-15-16-10(17)5-14-11(18)7-2-3-9(13)8(12)4-7/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyREDDSMHCOMMOEL-UHFFFAOYSA-N
XLogP1.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
2-bromo-6-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 115678631
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
2-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79777537
2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103994456
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877
2-fluoro-6-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 104916778

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 103706759) is 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cn1cnnc1CNC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is REDDSMHCOMMOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c1-17-6-15-16-10(17)5-14-11(18)7-2-3-9(13)8(12)4-7/h2-4,6H,5H2,1H3,(H,14,18).
What are the key properties of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 313.13 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 103706759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).