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

C13H14BrN3OS — CID 66144135

IUPAC1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCn1ncnc1CC(=O)CSc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3OS/c1-2-17-13(15-9-16-17)7-11(18)8-19-12-5-3-4-10(14)6-12/h3-6,9H,2,7-8H2,1H3
InChIKeyJHKGLZFKBPOKRB-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.96
Rot. Bonds6

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

1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 66144135) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID66144135
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCn1ncnc1CC(=O)CSc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3OS/c1-2-17-13(15-9-16-17)7-11(18)8-19-12-5-3-4-10(14)6-12/h3-6,9H,2,7-8H2,1H3
InChIKeyJHKGLZFKBPOKRB-UHFFFAOYSA-N
XLogP2.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66145303
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66141331
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342
1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66146410
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-(4-bromophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66057055
1-(3-bromophenyl)sulfanyl-3-(3,4-dichlorophenyl)propan-2-one
CID 66144514
1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 66146821
1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
CID 66142964
[3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]methanol
CID 66349523
3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79133781

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one (CID 66144135) is 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one is CCn1ncnc1CC(=O)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is JHKGLZFKBPOKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-2-17-13(15-9-16-17)7-11(18)8-19-12-5-3-4-10(14)6-12/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one?
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 340.25 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 66144135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).