N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide

C11H9BrF2N4O — CID 65499520

IUPACN-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C11H9BrF2N4O/c12-7-3-8(13)11(9(14)4-7)17-10(19)1-2-18-6-15-5-16-18/h3-6H,1-2H2,(H,17,19)
InChIKeyGBYWRQJMWPSFFQ-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.35
Rot. Bonds4

About N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide

N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 65499520) has the molecular formula C11H9BrF2N4O and a molecular weight of 331.12 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID65499520
Molecular FormulaC11H9BrF2N4O
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C11H9BrF2N4O/c12-7-3-8(13)11(9(14)4-7)17-10(19)1-2-18-6-15-5-16-18/h3-6H,1-2H2,(H,17,19)
InChIKeyGBYWRQJMWPSFFQ-UHFFFAOYSA-N
XLogP2.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
N-(5-bromo-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47317633
N-(3,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822852
4-bromo-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 107812375
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
N-(3-fluorophenyl)-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzamide
CID 47063443
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide (CID 65499520) is N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is GBYWRQJMWPSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N4O/c12-7-3-8(13)11(9(14)4-7)17-10(19)1-2-18-6-15-5-16-18/h3-6H,1-2H2,(H,17,19).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide?
N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 331.12 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 65499520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).