3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H10FN3OS — CID 135923776

IUPAC3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCc2ccccc2F)[nH]1
InChIInChI=1S/C10H10FN3OS/c11-8-4-2-1-3-7(8)5-16-6-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeyPQCGHALIVQCDID-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.67
Rot. Bonds4

About 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135923776) has the molecular formula C10H10FN3OS and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135923776
Molecular FormulaC10H10FN3OS
Molecular Weight239.28 g/mol
Exact Mass239.05
IUPAC Name3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCc2ccccc2F)[nH]1
InChIInChI=1S/C10H10FN3OS/c11-8-4-2-1-3-7(8)5-16-6-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeyPQCGHALIVQCDID-UHFFFAOYSA-N
XLogP1.67
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
CID 716791
5-{[(2-chlorobenzyl)thio]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135414671
6-[(4-fluorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
CID 728345
134Triazin2one13dihydro5thiobenzyl
CID 135789816
3-{[(4-Chlorophenyl)methylthio]methyl}-1,2,4-triazolin-5-one
CID 135441505
6-(3-(Trifluoromethyl)benzylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
CID 6404577
6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 56687351
6-[(2-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 717090
6-[2-[(3-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 10870711
6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 10892368
6-[2-[(2-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 11001499
3-[(3-Fluorophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136067184

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135923776) is 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCc2ccccc2F)[nH]1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PQCGHALIVQCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3OS/c11-8-4-2-1-3-7(8)5-16-6-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 239.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135923776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).