N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide

C15H15FN6O — CID 87042094

IUPACN-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C15H15FN6O/c16-13-8-12(3-4-14(13)21-7-5-17-10-21)20-15(23)2-1-6-22-11-18-9-19-22/h3-5,7-11H,1-2,6H2,(H,20,23)
InChIKeyKDTQGIWEDCBWDA-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.02
Rot. Bonds6

About N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide

N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 87042094) has the molecular formula C15H15FN6O and a molecular weight of 314.32 g/mol. Its IUPAC name is N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID87042094
Molecular FormulaC15H15FN6O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC NameN-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C15H15FN6O/c16-13-8-12(3-4-14(13)21-7-5-17-10-21)20-15(23)2-1-6-22-11-18-9-19-22/h3-5,7-11H,1-2,6H2,(H,20,23)
InChIKeyKDTQGIWEDCBWDA-UHFFFAOYSA-N
XLogP2.02
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(acetylamino)phenyl]-3-(1H-imidazol-1-yl)butanamide
CID 24761528
US10590075, Example 11
CID 129285294
2-(4-Imidazol-1-ylanilino)-1,4-dihydroimidazol-5-one
CID 14177142
N-(4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 36465442
(2,5-dioxopyrrolidin-1-yl) N-[1-(3-fluorophenyl)imidazol-4-yl]carbamate
CID 44274728
1-(3-fluorophenyl)-N-(2-imidazol-1-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 56792053
N-[4-(1H-imidazol-1-yl)phenyl]acetamide
CID 16761727
N-(4-fluorophenyl)-2-imidazol-1-ylacetamide
CID 41673459
N-(2-fluorophenyl)-2-imidazol-1-ylacetamide
CID 17410406
N-(2,4-difluorophenyl)-3-(1H-imidazol-1-yl)butanamide
CID 46340029
N-(3,4-difluorophenyl)-3-(1H-imidazol-1-yl)butanamide
CID 46340046
N-(3-(1H-imidazol-1-yl)propyl)-2-(3-(2-fluorophenyl)-2-oxoimidazolidin-1-yl)acetamide
CID 49707980

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 87042094) is N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)Nc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is KDTQGIWEDCBWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O/c16-13-8-12(3-4-14(13)21-7-5-17-10-21)20-15(23)2-1-6-22-11-18-9-19-22/h3-5,7-11H,1-2,6H2,(H,20,23).
What are the key properties of N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 314.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 87042094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).