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

C12H10BrF3N4O — CID 67168193

IUPAC2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C12H10BrF3N4O/c1-7(13)11(21)19-9-4-8(12(14,15)16)2-3-10(9)20-6-17-5-18-20/h2-7H,1H3,(H,19,21)
InChIKeyHREXRHWQTTVWEW-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.01
Rot. Bonds3

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

2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 67168193) has the molecular formula C12H10BrF3N4O and a molecular weight of 363.14 g/mol. Its IUPAC name is 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
PubChem CID67168193
Molecular FormulaC12H10BrF3N4O
Molecular Weight363.14 g/mol
Exact Mass362.00
IUPAC Name2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C12H10BrF3N4O/c1-7(13)11(21)19-9-4-8(12(14,15)16)2-3-10(9)20-6-17-5-18-20/h2-7H,1H3,(H,19,21)
InChIKeyHREXRHWQTTVWEW-UHFFFAOYSA-N
XLogP3.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 8782270
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
CID 124683822
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25495842
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27988040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (CID 67168193) is 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is CC(Br)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HREXRHWQTTVWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4O/c1-7(13)11(21)19-9-4-8(12(14,15)16)2-3-10(9)20-6-17-5-18-20/h2-7H,1H3,(H,19,21).
What are the key properties of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 363.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).