3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

C14H14FN5O2S — CID 60522976

IUPAC3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C14H14FN5O2S/c15-10-5-2-1-4-9(10)12-17-13(19-18-12)23-7-3-6-20-11(21)8-16-14(20)22/h1-2,4-5H,3,6-8H2,(H,16,22)(H,17,18,19)
InChIKeyFQZJGHPXZIMYIU-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.64
Rot. Bonds6

About 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (PubChem CID 60522976) has the molecular formula C14H14FN5O2S and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
PubChem CID60522976
Molecular FormulaC14H14FN5O2S
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC Name3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C14H14FN5O2S/c15-10-5-2-1-4-9(10)12-17-13(19-18-12)23-7-3-6-20-11(21)8-16-14(20)22/h1-2,4-5H,3,6-8H2,(H,16,22)(H,17,18,19)
InChIKeyFQZJGHPXZIMYIU-UHFFFAOYSA-N
XLogP1.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (CID 60522976) is 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The InChIKey is FQZJGHPXZIMYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O2S/c15-10-5-2-1-4-9(10)12-17-13(19-18-12)23-7-3-6-20-11(21)8-16-14(20)22/h1-2,4-5H,3,6-8H2,(H,16,22)(H,17,18,19).
What are the key properties of 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione has a molecular weight of 335.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 60522976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).