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

C12H12ClN3OS — CID 66146410

IUPAC1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3OS/c1-16-12(14-8-15-16)6-10(17)7-18-11-4-2-3-9(13)5-11/h2-5,8H,6-7H2,1H3
InChIKeyVRZOIVIZIJAELI-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.37
Rot. Bonds5

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

1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 66146410) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID66146410
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3OS/c1-16-12(14-8-15-16)6-10(17)7-18-11-4-2-3-9(13)5-11/h2-5,8H,6-7H2,1H3
InChIKeyVRZOIVIZIJAELI-UHFFFAOYSA-N
XLogP2.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 66146821
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 66146822
1-(4-bromophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66057055
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
1-(3-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 66145984
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
1-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 114854003
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166
1-(3-chlorophenyl)sulfanyl-3-(4-fluorophenyl)propan-2-one
CID 62646475
1-(3-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)propan-2-one
CID 82920301
1-(3-chlorophenyl)sulfanyl-3-thiophen-2-ylpropan-2-one
CID 66145989

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (CID 66146410) is 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is Cn1ncnc1CC(=O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is VRZOIVIZIJAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-16-12(14-8-15-16)6-10(17)7-18-11-4-2-3-9(13)5-11/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 281.77 g/mol, XLogP of 2.37, 5 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-methyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 66146410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).