1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

C15H18BrN3OS — CID 66145303

IUPAC1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CSc1cccc(Br)c1
InChIInChI=1S/C15H18BrN3OS/c1-11(2)8-19-15(17-10-18-19)7-13(20)9-21-14-5-3-4-12(16)6-14/h3-6,10-11H,7-9H2,1-2H3
InChIKeyDODKWQQYTGYMIO-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.60
Rot. Bonds7

About 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (PubChem CID 66145303) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
PubChem CID66145303
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CSc1cccc(Br)c1
InChIInChI=1S/C15H18BrN3OS/c1-11(2)8-19-15(17-10-18-19)7-13(20)9-21-14-5-3-4-12(16)6-14/h3-6,10-11H,7-9H2,1-2H3
InChIKeyDODKWQQYTGYMIO-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.60
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-(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
5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 79433016
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
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-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981839
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
1-(4-bromophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66057055
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (CID 66145303) is 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is CC(C)Cn1ncnc1CC(=O)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The InChIKey is DODKWQQYTGYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-11(2)8-19-15(17-10-18-19)7-13(20)9-21-14-5-3-4-12(16)6-14/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one has a molecular weight of 368.30 g/mol, XLogP of 3.60, 7 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-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is sourced from PubChem (CID 66145303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).