N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide

C11H10BrClN4O — CID 81028083

IUPACN-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1Br)n1cncn1
InChIInChI=1S/C11H10BrClN4O/c1-7(17-6-14-5-15-17)11(18)16-10-3-2-8(13)4-9(10)12/h2-7H,1H3,(H,16,18)
InChIKeyMXZWYFMBUNWGAB-UHFFFAOYSA-N
MW329.59 g/mol
LogP2.89
Rot. Bonds3

About N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide

N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 81028083) has the molecular formula C11H10BrClN4O and a molecular weight of 329.59 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID81028083
Molecular FormulaC11H10BrClN4O
Molecular Weight329.59 g/mol
Exact Mass327.97
IUPAC NameN-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1Br)n1cncn1
InChIInChI=1S/C11H10BrClN4O/c1-7(17-6-14-5-15-17)11(18)16-10-3-2-8(13)4-9(10)12/h2-7H,1H3,(H,16,18)
InChIKeyMXZWYFMBUNWGAB-UHFFFAOYSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 81028083) is N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(Cl)cc1Br)n1cncn1.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is MXZWYFMBUNWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O/c1-7(17-6-14-5-15-17)11(18)16-10-3-2-8(13)4-9(10)12/h2-7H,1H3,(H,16,18).
What are the key properties of N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 329.59 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 81028083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).