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

C15H11FN4OS — CID 47071223

IUPAC(E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccsc1)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C15H11FN4OS/c16-13-7-12(2-3-14(13)20-10-17-9-18-20)19-15(21)4-1-11-5-6-22-8-11/h1-10H,(H,19,21)/b4-1+
InChIKeyVXZMNMOSGRUBDS-DAFODLJHSA-N
MW314.35 g/mol
LogP3.12
Rot. Bonds4

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

(E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide (PubChem CID 47071223) has the molecular formula C15H11FN4OS and a molecular weight of 314.35 g/mol. Its IUPAC name is (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide
PubChem CID47071223
Molecular FormulaC15H11FN4OS
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name(E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccsc1)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C15H11FN4OS/c16-13-7-12(2-3-14(13)20-10-17-9-18-20)19-15(21)4-1-11-5-6-22-8-11/h1-10H,(H,19,21)/b4-1+
InChIKeyVXZMNMOSGRUBDS-DAFODLJHSA-N
XLogP3.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide (CID 47071223) is (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide is O=C(/C=C/c1ccsc1)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide?
The InChIKey is VXZMNMOSGRUBDS-DAFODLJHSA-N. The full InChI is InChI=1S/C15H11FN4OS/c16-13-7-12(2-3-14(13)20-10-17-9-18-20)19-15(21)4-1-11-5-6-22-8-11/h1-10H,(H,19,21)/b4-1+.
What are the key properties of (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide?
(E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide has a molecular weight of 314.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 47071223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).