3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C16H12FN3O2S — CID 69138229

IUPAC3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cscc1Cc1cccc(F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H12FN3O2S/c17-13-3-1-2-10(5-13)4-11-7-23-8-12(11)6-14(21)15(22)16-18-9-19-20-16/h1-3,5,7-9H,4,6H2,(H,18,19,20)
InChIKeyLXKVIPRZCWBQEU-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.59
Rot. Bonds6

About 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138229) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138229
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cscc1Cc1cccc(F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H12FN3O2S/c17-13-3-1-2-10(5-13)4-11-7-23-8-12(11)6-14(21)15(22)16-18-9-19-20-16/h1-3,5,7-9H,4,6H2,(H,18,19,20)
InChIKeyLXKVIPRZCWBQEU-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651
3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138919
3-[2-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141545
3-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138478
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[5-[(2-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139360
3-[4-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138100
3-[5-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141285
3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139289
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 174449649

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138229) is 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1cscc1Cc1cccc(F)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is LXKVIPRZCWBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-13-3-1-2-10(5-13)4-11-7-23-8-12(11)6-14(21)15(22)16-18-9-19-20-16/h1-3,5,7-9H,4,6H2,(H,18,19,20).
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 329.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).