1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

C14H16ClN3OS — CID 66146821

IUPAC1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-10(2)18-14(16-9-17-18)7-12(19)8-20-13-5-3-4-11(15)6-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyLYAUAZPHXIJCLC-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.42
Rot. Bonds6

About 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 66146821) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID66146821
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-10(2)18-14(16-9-17-18)7-12(19)8-20-13-5-3-4-11(15)6-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyLYAUAZPHXIJCLC-UHFFFAOYSA-N
XLogP3.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66146410
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 105110355
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981292
1-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 114854003
1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66145303
1-(3-chlorophenyl)sulfanyl-3-(4-fluorophenyl)propan-2-one
CID 62646475
1-(3-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 66145984
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 66146822
1-(3-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)propan-2-one
CID 82920301
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (CID 66146821) is 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is CC(C)n1ncnc1CC(=O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is LYAUAZPHXIJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-10(2)18-14(16-9-17-18)7-12(19)8-20-13-5-3-4-11(15)6-13/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 309.82 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 66146821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).