3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H15ClN4OS — CID 79583404

IUPAC3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2cc(Cl)ccc2N)n[nH]c1=O
InChIInChI=1S/C12H15ClN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-5-9(13)3-4-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyOQDFXOQXDMRAGE-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.68
Rot. Bonds4

About 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 79583404) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID79583404
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2cc(Cl)ccc2N)n[nH]c1=O
InChIInChI=1S/C12H15ClN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-5-9(13)3-4-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyOQDFXOQXDMRAGE-UHFFFAOYSA-N
XLogP2.68
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 113471425
3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114866308
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104514379
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582175
3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80654642
3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883308
5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 62884052
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 107524974
3-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80735091
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 79583404) is 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCc2cc(Cl)ccc2N)n[nH]c1=O.
What is the InChIKey of 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is OQDFXOQXDMRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-5-9(13)3-4-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 298.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79583404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).