3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C10H10F2N4OS — CID 63808448

IUPAC3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2c(F)cc(CN)cc2F)n[nH]c1=O
InChIInChI=1S/C10H10F2N4OS/c1-16-9(17)14-15-10(16)18-8-6(11)2-5(4-13)3-7(8)12/h2-3H,4,13H2,1H3,(H,14,17)
InChIKeyGAAZZPKBOBDLGV-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.00
Rot. Bonds3

About 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63808448) has the molecular formula C10H10F2N4OS and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63808448
Molecular FormulaC10H10F2N4OS
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2c(F)cc(CN)cc2F)n[nH]c1=O
InChIInChI=1S/C10H10F2N4OS/c1-16-9(17)14-15-10(16)18-8-6(11)2-5(4-13)3-7(8)12/h2-3H,4,13H2,1H3,(H,14,17)
InChIKeyGAAZZPKBOBDLGV-UHFFFAOYSA-N
XLogP1.00
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55259435
3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63801722
3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021
3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066456
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
CID 63802234
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896204
(3,5-difluoro-4-methylsulfanylphenyl)methanamine
CID 63814041
5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
CID 80758922
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80929228
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 79701306
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63808448) is 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2c(F)cc(CN)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GAAZZPKBOBDLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4OS/c1-16-9(17)14-15-10(16)18-8-6(11)2-5(4-13)3-7(8)12/h2-3H,4,13H2,1H3,(H,14,17).
What are the key properties of 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 272.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63808448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).