3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C10H8BrFN4O — CID 113244827

IUPAC3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFN4O/c11-7-3-6(1-2-8(7)12)10(17)13-4-9-14-5-15-16-9/h1-3,5H,4H2,(H,13,17)(H,14,15,16)
InChIKeyNUSBBTRWRZTGAF-UHFFFAOYSA-N
MW299.10 g/mol
LogP1.64
Rot. Bonds3

About 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 113244827) has the molecular formula C10H8BrFN4O and a molecular weight of 299.10 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID113244827
Molecular FormulaC10H8BrFN4O
Molecular Weight299.10 g/mol
Exact Mass297.99
IUPAC Name3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFN4O/c11-7-3-6(1-2-8(7)12)10(17)13-4-9-14-5-15-16-9/h1-3,5H,4H2,(H,13,17)(H,14,15,16)
InChIKeyNUSBBTRWRZTGAF-UHFFFAOYSA-N
XLogP1.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
3-bromo-4-fluoro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 103706824
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60983434
4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide
CID 60982809
2-(aminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 113277765
3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60983185
3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 103725236
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282
2-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113227599

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 113244827) is 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is O=C(NCc1ncn[nH]1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is NUSBBTRWRZTGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O/c11-7-3-6(1-2-8(7)12)10(17)13-4-9-14-5-15-16-9/h1-3,5H,4H2,(H,13,17)(H,14,15,16).
What are the key properties of 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 299.10 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 113244827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).