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

C12H12ClN3O2S — CID 55023575

IUPAC3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2S/c1-7(19-12-15-14-11(18)16(12)2)10(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,18)
InChIKeyGIIIROOFLNFAFE-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.13
Rot. Bonds4

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

3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55023575) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55023575
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O2S/c1-7(19-12-15-14-11(18)16(12)2)10(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,18)
InChIKeyGIIIROOFLNFAFE-UHFFFAOYSA-N
XLogP2.13
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55023575) is 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(Sc1n[nH]c(=O)n1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GIIIROOFLNFAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7(19-12-15-14-11(18)16(12)2)10(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,18).
What are the key properties of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55023575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).