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

C19H18BrN3OS — CID 7625542

IUPAC(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H18BrN3OS/c1-3-23-18(15-7-5-4-6-8-15)21-22-19(23)25-13(2)17(24)14-9-11-16(20)12-10-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyYSSNDEBBDWCVEP-ZDUSSCGKSA-N
MW416.34 g/mol
LogP5.09
Rot. Bonds6

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

(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7625542) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7625542
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H18BrN3OS/c1-3-23-18(15-7-5-4-6-8-15)21-22-19(23)25-13(2)17(24)14-9-11-16(20)12-10-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyYSSNDEBBDWCVEP-ZDUSSCGKSA-N
XLogP5.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 78763293
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-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3926139
N-[4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 42889984
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
(2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7210317
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7625622
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78278793

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7625542) is (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is YSSNDEBBDWCVEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c1-3-23-18(15-7-5-4-6-8-15)21-22-19(23)25-13(2)17(24)14-9-11-16(20)12-10-14/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 416.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7625542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).