N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide

C13H14BrFN4O — CID 122146678

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)N(C)Cc1cc(F)ccc1Br)n1cncn1
InChIInChI=1S/C13H14BrFN4O/c1-9(19-8-16-7-17-19)13(20)18(2)6-10-5-11(15)3-4-12(10)14/h3-5,7-9H,6H2,1-2H3
InChIKeyASXJXWDECSMSCE-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.40
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide

N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 122146678) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID122146678
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)N(C)Cc1cc(F)ccc1Br)n1cncn1
InChIInChI=1S/C13H14BrFN4O/c1-9(19-8-16-7-17-19)13(20)18(2)6-10-5-11(15)3-4-12(10)14/h3-5,7-9H,6H2,1-2H3
InChIKeyASXJXWDECSMSCE-UHFFFAOYSA-N
XLogP2.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3263785
1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 51104129
N-benzyl-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 53591124
N-[(4-fluorophenyl)methyl]-N-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 53603262
N-[(3-fluorophenyl)methyl]-N-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 53613014
N-[(3-fluorophenyl)methyl]-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56780579
N-benzyl-N-ethyl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56780608
N-[(4-fluorophenyl)methyl]-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56781103
1-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 145964131
4-(4-fluorobenzyl)-3-isopropyl-1-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56870805
1-(4-fluorobenzyl)-2-isopropyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepane
CID 56899305
N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 72041973

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide (CID 122146678) is N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)N(C)Cc1cc(F)ccc1Br)n1cncn1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ASXJXWDECSMSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-9(19-8-16-7-17-19)13(20)18(2)6-10-5-11(15)3-4-12(10)14/h3-5,7-9H,6H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide?
N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 341.18 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 122146678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).