N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide

C11H10BrIN4O — CID 113231155

IUPACN-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Br)c(I)c1)n1cncn1
InChIInChI=1S/C11H10BrIN4O/c1-7(17-6-14-5-15-17)11(18)16-8-2-3-9(12)10(13)4-8/h2-7H,1H3,(H,16,18)
InChIKeySQOHSSKAGHWBLC-UHFFFAOYSA-N
MW421.04 g/mol
LogP2.84
Rot. Bonds3

About N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide

N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 113231155) has the molecular formula C11H10BrIN4O and a molecular weight of 421.04 g/mol. Its IUPAC name is N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID113231155
Molecular FormulaC11H10BrIN4O
Molecular Weight421.04 g/mol
Exact Mass419.91
IUPAC NameN-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Br)c(I)c1)n1cncn1
InChIInChI=1S/C11H10BrIN4O/c1-7(17-6-14-5-15-17)11(18)16-8-2-3-9(12)10(13)4-8/h2-7H,1H3,(H,16,18)
InChIKeySQOHSSKAGHWBLC-UHFFFAOYSA-N
XLogP2.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
5-bromo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyridine-3-carboxamide
CID 43064394
N-(5-bromo-6-methyl-2-pyridinyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79048664
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 81028083
N-[3-(ethylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43601183
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
CID 154780295
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 113231155) is N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(Br)c(I)c1)n1cncn1.
What is the InChIKey of N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is SQOHSSKAGHWBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN4O/c1-7(17-6-14-5-15-17)11(18)16-8-2-3-9(12)10(13)4-8/h2-7H,1H3,(H,16,18).
What are the key properties of N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 421.04 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 113231155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).