1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C15H16BrN3OS — CID 78764139

IUPAC1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC=CCn1c(C)nnc1SC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3OS/c1-4-9-19-11(3)17-18-15(19)21-10(2)14(20)12-5-7-13(16)8-6-12/h4-8,10H,1,9H2,2-3H3
InChIKeyMEXFKPOMOCTZNB-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.90
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 78764139) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID78764139
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC=CCn1c(C)nnc1SC(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3OS/c1-4-9-19-11(3)17-18-15(19)21-10(2)14(20)12-5-7-13(16)8-6-12/h4-8,10H,1,9H2,2-3H3
InChIKeyMEXFKPOMOCTZNB-UHFFFAOYSA-N
XLogP3.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854
(2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7210317
1-(4-ethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112774898
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7625542
(2S)-1-(4-methoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168932
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
(2S)-1-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7416859
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112783110
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168853

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 78764139) is 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C=CCn1c(C)nnc1SC(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is MEXFKPOMOCTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-4-9-19-11(3)17-18-15(19)21-10(2)14(20)12-5-7-13(16)8-6-12/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 366.28 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 78764139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).