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

C12H13BrN4O — CID 114014344

IUPAC2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccccc1-c1nncn1C
InChIInChI=1S/C12H13BrN4O/c1-8(13)12(18)15-10-6-4-3-5-9(10)11-16-14-7-17(11)2/h3-8H,1-2H3,(H,15,18)
InChIKeyUEWBOJXXINDCQM-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.20
Rot. Bonds3

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

2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide (PubChem CID 114014344) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
PubChem CID114014344
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccccc1-c1nncn1C
InChIInChI=1S/C12H13BrN4O/c1-8(13)12(18)15-10-6-4-3-5-9(10)11-16-14-7-17(11)2/h3-8H,1-2H3,(H,15,18)
InChIKeyUEWBOJXXINDCQM-UHFFFAOYSA-N
XLogP2.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.20
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

4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 80543408
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 43706709
2-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 65224910
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321
2-(cyclopropylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60842162
2-amino-N-[2-[2-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]acetamide
CID 60846960
N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 43706680
2-(2-aminoethoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 79473385
N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 63007220
3-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxolane-3-carboxamide
CID 64894160
2-(2-bromopropanoylamino)benzamide
CID 14588064
cis-(1R,2S)-2-(3-fluorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
CID 95245273

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide (CID 114014344) is 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide is CC(Br)C(=O)Nc1ccccc1-c1nncn1C.
What is the InChIKey of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
The InChIKey is UEWBOJXXINDCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8(13)12(18)15-10-6-4-3-5-9(10)11-16-14-7-17(11)2/h3-8H,1-2H3,(H,15,18).
What are the key properties of 2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide has a molecular weight of 309.17 g/mol, XLogP of 2.20, 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-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 114014344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).