(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C17H14BrN3OS — CID 7908448

IUPAC(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3OS/c1-11(15(22)12-7-9-14(18)10-8-12)23-17-19-16(20-21-17)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)/t11-/m1/s1
InChIKeyHPNZOEBMTHAZSL-LLVKDONJSA-N
MW388.29 g/mol
LogP4.60
Rot. Bonds5

About (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7908448) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7908448
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3OS/c1-11(15(22)12-7-9-14(18)10-8-12)23-17-19-16(20-21-17)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)/t11-/m1/s1
InChIKeyHPNZOEBMTHAZSL-LLVKDONJSA-N
XLogP4.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
methyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4580280
1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 24591786
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 154796953
(2S)-1-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818189
(2R)-1-(4-tert-butylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7906381
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7908448) is (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is HPNZOEBMTHAZSL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-11(15(22)12-7-9-14(18)10-8-12)23-17-19-16(20-21-17)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 388.29 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7908448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).