N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide

C16H15FN4OS — CID 47049162

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H15FN4OS/c17-14-9-12(6-7-15(14)21-11-18-10-19-21)20-16(22)5-1-3-13-4-2-8-23-13/h2,4,6-11H,1,3,5H2,(H,20,22)
InChIKeyOIYXLWNQIDSLKE-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.43
Rot. Bonds6

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide (PubChem CID 47049162) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide
PubChem CID47049162
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H15FN4OS/c17-14-9-12(6-7-15(14)21-11-18-10-19-21)20-16(22)5-1-3-13-4-2-8-23-13/h2,4,6-11H,1,3,5H2,(H,20,22)
InChIKeyOIYXLWNQIDSLKE-UHFFFAOYSA-N
XLogP3.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide (CID 47049162) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide is O=C(CCCc1cccs1)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide?
The InChIKey is OIYXLWNQIDSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-14-9-12(6-7-15(14)21-11-18-10-19-21)20-16(22)5-1-3-13-4-2-8-23-13/h2,4,6-11H,1,3,5H2,(H,20,22).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide has a molecular weight of 330.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 47049162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).