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

C16H13FN4O2 — CID 69138312

IUPAC3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccn(Cc2ccc(F)cc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-13-3-1-11(2-4-13)8-21-6-5-12(9-21)7-14(22)15(23)16-18-10-19-20-16/h1-6,9-10H,7-8H2,(H,18,19,20)
InChIKeyDCTLTXSEJNSPHU-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.79
Rot. Bonds6

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

3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138312) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138312
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccn(Cc2ccc(F)cc2)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-13-3-1-11(2-4-13)8-21-6-5-12(9-21)7-14(22)15(23)16-18-10-19-20-16/h1-6,9-10H,7-8H2,(H,18,19,20)
InChIKeyDCTLTXSEJNSPHU-UHFFFAOYSA-N
XLogP1.79
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138312) is 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1ccn(Cc2ccc(F)cc2)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is DCTLTXSEJNSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-13-3-1-11(2-4-13)8-21-6-5-12(9-21)7-14(22)15(23)16-18-10-19-20-16/h1-6,9-10H,7-8H2,(H,18,19,20).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 312.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).