3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C10H8FN3OS — CID 135764104

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C10H8FN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyIKZXZMQRPNFTAX-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.60
Rot. Bonds3

About 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135764104) has the molecular formula C10H8FN3OS and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135764104
Molecular FormulaC10H8FN3OS
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C10H8FN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)
InChIKeyIKZXZMQRPNFTAX-UHFFFAOYSA-N
XLogP1.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((2-fluorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822714
Benzaldehyde, (4,5-dihydro-5-methyl-4-oxo-2-thiazolyl)hydrazone
CID 135438845
3-[(2-phenylethyl)thio]-1,2,4-triazin-5(4H)-one
CID 135485459
3-[(3-Methylbenzyl)sulfanyl]-1,2,4-triazin-5-ol
CID 135509367
4-Fluorobenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-YL)hydrazone
CID 135631924
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457
2-[2-(2-Methylbenzylidene)hydrazono]-1,3-thiazinan-4-one
CID 135544961
(2E)-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135536623
3-Methylbenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135547320
(2E)-2-{(2E)-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazinylidene}-1,3-thiazolidin-4-one
CID 135628899
3-((4-bromobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135831435
(2E)-2-[(E)-(3-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136066072

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135764104) is 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is IKZXZMQRPNFTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3OS/c11-8-3-1-7(2-4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 237.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135764104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).