3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C10H10FN3O2S — CID 114066456

IUPAC3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cccc(F)c2CO)n[nH]c1=O
InChIInChI=1S/C10H10FN3O2S/c1-14-9(16)12-13-10(14)17-8-4-2-3-7(11)6(8)5-15/h2-4,15H,5H2,1H3,(H,12,16)
InChIKeyTWXJJMVWPRECJP-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.89
Rot. Bonds3

About 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 114066456) has the molecular formula C10H10FN3O2S and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID114066456
Molecular FormulaC10H10FN3O2S
Molecular Weight255.27 g/mol
Exact Mass255.05
IUPAC Name3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cccc(F)c2CO)n[nH]c1=O
InChIInChI=1S/C10H10FN3O2S/c1-14-9(16)12-13-10(14)17-8-4-2-3-7(11)6(8)5-15/h2-4,15H,5H2,1H3,(H,12,16)
InChIKeyTWXJJMVWPRECJP-UHFFFAOYSA-N
XLogP0.89
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63835860
3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 55201730
3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63817987
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62898097
3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63808448
5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
CID 80758922
3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128709
3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63835072
3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63835596

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 114066456) is 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cccc(F)c2CO)n[nH]c1=O.
What is the InChIKey of 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is TWXJJMVWPRECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2S/c1-14-9(16)12-13-10(14)17-8-4-2-3-7(11)6(8)5-15/h2-4,15H,5H2,1H3,(H,12,16).
What are the key properties of 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 255.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114066456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).