3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide

C13H14BrFN4O — CID 75520435

IUPAC3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCn1cnc(CNC(=O)CCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H14BrFN4O/c1-19-8-17-12(18-19)7-16-13(20)5-2-9-6-10(15)3-4-11(9)14/h3-4,6,8H,2,5,7H2,1H3,(H,16,20)
InChIKeyAXVRODIDJWPDLC-UHFFFAOYSA-N
MW341.18 g/mol
LogP1.97
Rot. Bonds5

About 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide

3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 75520435) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID75520435
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCn1cnc(CNC(=O)CCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H14BrFN4O/c1-19-8-17-12(18-19)7-16-13(20)5-2-9-6-10(15)3-4-11(9)14/h3-4,6,8H,2,5,7H2,1H3,(H,16,20)
InChIKeyAXVRODIDJWPDLC-UHFFFAOYSA-N
XLogP1.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
N-(3-amino-3-oxopropyl)-3-(2-bromo-5-fluorophenyl)propanamide
CID 86788556
3-(2-bromo-5-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 75503637
3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide
CID 107272903
2-ethoxy-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103884853
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
2-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 82412851
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889
3-(2-bromo-5-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798584
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 75503635
N-[2-(2-bromo-5-fluorophenyl)ethyl]acetamide
CID 66717796

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide (CID 75520435) is 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide is Cn1cnc(CNC(=O)CCc2cc(F)ccc2Br)n1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is AXVRODIDJWPDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-19-8-17-12(18-19)7-16-13(20)5-2-9-6-10(15)3-4-11(9)14/h3-4,6,8H,2,5,7H2,1H3,(H,16,20).
What are the key properties of 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide?
3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 341.18 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 75520435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).