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

C11H10BrFN4O — CID 64531614

IUPAC4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFN4O/c12-8-2-1-7(5-9(8)13)11(18)14-4-3-10-15-6-16-17-10/h1-2,5-6H,3-4H2,(H,14,18)(H,15,16,17)
InChIKeyXCJASNHPQBYFGV-UHFFFAOYSA-N
MW313.13 g/mol
LogP1.68
Rot. Bonds4

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

4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 64531614) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID64531614
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFN4O/c12-8-2-1-7(5-9(8)13)11(18)14-4-3-10-15-6-16-17-10/h1-2,5-6H,3-4H2,(H,14,18)(H,15,16,17)
InChIKeyXCJASNHPQBYFGV-UHFFFAOYSA-N
XLogP1.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 115283343
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64545931
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922
2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64546437
5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 113256537
1-methyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 64532003
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
2-fluoro-6-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104919903
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 64531614) is 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is O=C(NCCc1ncn[nH]1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is XCJASNHPQBYFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c12-8-2-1-7(5-9(8)13)11(18)14-4-3-10-15-6-16-17-10/h1-2,5-6H,3-4H2,(H,14,18)(H,15,16,17).
What are the key properties of 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 313.13 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 64531614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).