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

C13H15BrN4O — CID 55125969

IUPAC2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1cccc(-c2nncn2C)c1
InChIInChI=1S/C13H15BrN4O/c1-3-11(14)13(19)16-10-6-4-5-9(7-10)12-17-15-8-18(12)2/h4-8,11H,3H2,1-2H3,(H,16,19)
InChIKeyQYDNAOUNZXSQJN-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.59
Rot. Bonds4

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

2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide (PubChem CID 55125969) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
PubChem CID55125969
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1cccc(-c2nncn2C)c1
InChIInChI=1S/C13H15BrN4O/c1-3-11(14)13(19)16-10-6-4-5-9(7-10)12-17-15-8-18(12)2/h4-8,11H,3H2,1-2H3,(H,16,19)
InChIKeyQYDNAOUNZXSQJN-UHFFFAOYSA-N
XLogP2.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
The IUPAC name of 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide (CID 55125969) is 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide.
What is the SMILES notation for 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
The canonical SMILES for 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide is CCC(Br)C(=O)Nc1cccc(-c2nncn2C)c1.
What is the InChIKey of 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
The InChIKey is QYDNAOUNZXSQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-3-11(14)13(19)16-10-6-4-5-9(7-10)12-17-15-8-18(12)2/h4-8,11H,3H2,1-2H3,(H,16,19).
What are the key properties of 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide has a molecular weight of 323.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide is sourced from PubChem (CID 55125969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).