4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C16H10BrF3N4O — CID 3274734

IUPAC4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrF3N4O/c17-12-4-1-10(2-5-12)15(25)23-13-7-11(16(18,19)20)3-6-14(13)24-9-21-8-22-24/h1-9H,(H,23,25)
InChIKeyLYFVNEFIVIOCTH-UHFFFAOYSA-N
MW411.18 g/mol
LogP4.30
Rot. Bonds3

About 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 3274734) has the molecular formula C16H10BrF3N4O and a molecular weight of 411.18 g/mol. Its IUPAC name is 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID3274734
Molecular FormulaC16H10BrF3N4O
Molecular Weight411.18 g/mol
Exact Mass410.00
IUPAC Name4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrF3N4O/c17-12-4-1-10(2-5-12)15(25)23-13-7-11(16(18,19)20)3-6-14(13)24-9-21-8-22-24/h1-9H,(H,23,25)
InChIKeyLYFVNEFIVIOCTH-UHFFFAOYSA-N
XLogP4.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
3-phenylmethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24685517
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 24981296
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]isoindole-5-carboxamide
CID 31527602
N-(4-bromo-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 78803403
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-oxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1H-quinoline-4-carboxamide
CID 17451589
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
CID 55569610

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 3274734) is 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LYFVNEFIVIOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N4O/c17-12-4-1-10(2-5-12)15(25)23-13-7-11(16(18,19)20)3-6-14(13)24-9-21-8-22-24/h1-9H,(H,23,25).
What are the key properties of 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 411.18 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 3274734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).