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

C13H14ClN3OS — CID 66141331

IUPAC1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCn1ncnc1CC(=O)CSc1ccccc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9H,2,7-8H2,1H3
InChIKeyMOOWXVWPTLLXDU-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.86
Rot. Bonds6

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

1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 66141331) has the molecular formula C13H14ClN3OS and a molecular weight of 295.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID66141331
Molecular FormulaC13H14ClN3OS
Molecular Weight295.79 g/mol
Exact Mass295.05
IUPAC Name1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCn1ncnc1CC(=O)CSc1ccccc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9H,2,7-8H2,1H3
InChIKeyMOOWXVWPTLLXDU-UHFFFAOYSA-N
XLogP2.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(2-chlorophenyl)sulfanyl-3-pyridin-4-ylpropan-2-one
CID 66141536
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 66140332
1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66064586
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-(2-chlorophenyl)sulfanyl-3-methoxypropan-2-one
CID 79566355
1-(3-chloro-4-pyridinyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111538
1-(3-chloro-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 107103402

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one (CID 66141331) is 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one is CCn1ncnc1CC(=O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is MOOWXVWPTLLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 295.79 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 66141331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).