3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C11H13ClN4OS — CID 55131511

IUPAC3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1ccc(Sc2n[nH]c(=O)n2C)c(Cl)c1
InChIInChI=1S/C11H13ClN4OS/c1-6(13)7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyRZWIXOGLXNEEGD-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.93
Rot. Bonds3

About 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55131511) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55131511
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1ccc(Sc2n[nH]c(=O)n2C)c(Cl)c1
InChIInChI=1S/C11H13ClN4OS/c1-6(13)7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyRZWIXOGLXNEEGD-UHFFFAOYSA-N
XLogP1.93
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63817987
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63371607
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128709
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 62912279
(1S)-1-[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938909
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 79344854

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55131511) is 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(N)c1ccc(Sc2n[nH]c(=O)n2C)c(Cl)c1.
What is the InChIKey of 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RZWIXOGLXNEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-6(13)7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-6H,13H2,1-2H3,(H,14,17).
What are the key properties of 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.77 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55131511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).