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

C13H14ClN3OS — CID 828529

IUPAC1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIInChI=1S/C13H14ClN3OS/c1-3-4-11(18)17-13(19-2)15-12(16-17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyBFYHOQGOVSWQLP-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.76
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 828529) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one
PubChem CID828529
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIInChI=1S/C13H14ClN3OS/c1-3-4-11(18)17-13(19-2)15-12(16-17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyBFYHOQGOVSWQLP-UHFFFAOYSA-N
XLogP3.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one (CID 828529) is 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is BFYHOQGOVSWQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-3-4-11(18)17-13(19-2)15-12(16-17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one?
1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 295.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 828529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).