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

C11H10BrFN4O — CID 106281965

IUPAC2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(F)c1Br)c1ncn[nH]1
InChIInChI=1S/C11H10BrFN4O/c1-6(10-14-5-15-17-10)16-11(18)7-3-2-4-8(13)9(7)12/h2-6H,1H3,(H,16,18)(H,14,15,17)
InChIKeyUWCBDPKJWSSDGN-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.20
Rot. Bonds3

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

2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 106281965) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID106281965
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(F)c1Br)c1ncn[nH]1
InChIInChI=1S/C11H10BrFN4O/c1-6(10-14-5-15-17-10)16-11(18)7-3-2-4-8(13)9(7)12/h2-6H,1H3,(H,16,18)(H,14,15,17)
InChIKeyUWCBDPKJWSSDGN-UHFFFAOYSA-N
XLogP2.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716588
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106283174
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 103716638
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898
2-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 106283558
3-bromo-5-fluoro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 138026371
N-[(2R)-1-aminopropan-2-yl]-2-bromo-3-fluorobenzamide
CID 104877025
2-bromo-3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 113387325
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104878265
2-amino-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 106283696
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396
5-amino-2-fluoro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106281069

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 106281965) is 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is CC(NC(=O)c1cccc(F)c1Br)c1ncn[nH]1.
What is the InChIKey of 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is UWCBDPKJWSSDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c1-6(10-14-5-15-17-10)16-11(18)7-3-2-4-8(13)9(7)12/h2-6H,1H3,(H,16,18)(H,14,15,17).
What are the key properties of 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 313.13 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 106281965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).