N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

C12H13BrN4O — CID 61400915

IUPACN-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCc1ccc(Br)cc1)n1cncn1
InChIInChI=1S/C12H13BrN4O/c1-9(17-8-14-7-16-17)12(18)15-6-10-2-4-11(13)5-3-10/h2-5,7-9H,6H2,1H3,(H,15,18)
InChIKeyYARSVQRHDZURMY-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.92
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 61400915) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID61400915
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC NameN-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCc1ccc(Br)cc1)n1cncn1
InChIInChI=1S/C12H13BrN4O/c1-9(17-8-14-7-16-17)12(18)15-6-10-2-4-11(13)5-3-10/h2-5,7-9H,6H2,1H3,(H,15,18)
InChIKeyYARSVQRHDZURMY-UHFFFAOYSA-N
XLogP1.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950547
N-[(4-cyclopentyloxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51104170
(2R)-N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950969
(2S)-N-[(2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950323
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94810471

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 61400915) is N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCc1ccc(Br)cc1)n1cncn1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is YARSVQRHDZURMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-9(17-8-14-7-16-17)12(18)15-6-10-2-4-11(13)5-3-10/h2-5,7-9H,6H2,1H3,(H,15,18).
What are the key properties of N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 309.17 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 61400915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).