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

C11H8BrF3N4O — CID 103925236

IUPAC4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N4O/c12-6-1-2-7(8(3-6)11(13,14)15)10(20)16-4-9-17-5-18-19-9/h1-3,5H,4H2,(H,16,20)(H,17,18,19)
InChIKeyJHMZJEOQECUWRI-UHFFFAOYSA-N
MW349.11 g/mol
LogP2.52
Rot. Bonds3

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

4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide (PubChem CID 103925236) has the molecular formula C11H8BrF3N4O and a molecular weight of 349.11 g/mol. Its IUPAC name is 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide
PubChem CID103925236
Molecular FormulaC11H8BrF3N4O
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N4O/c12-6-1-2-7(8(3-6)11(13,14)15)10(20)16-4-9-17-5-18-19-9/h1-3,5H,4H2,(H,16,20)(H,17,18,19)
InChIKeyJHMZJEOQECUWRI-UHFFFAOYSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 79719718
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103854320
3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 86785577
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
2-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113227599
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
CID 113352612
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 61117794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide (CID 103925236) is 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide is O=C(NCc1ncn[nH]1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide?
The InChIKey is JHMZJEOQECUWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4O/c12-6-1-2-7(8(3-6)11(13,14)15)10(20)16-4-9-17-5-18-19-9/h1-3,5H,4H2,(H,16,20)(H,17,18,19).
What are the key properties of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide has a molecular weight of 349.11 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 103925236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).