1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H19BrClN3O2S — CID 4012879

IUPAC1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-n2c(SC(C)C(=O)c3ccc(Br)cc3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H19BrClN3O2S/c1-15(22(30)16-7-9-17(25)10-8-16)32-24-28-27-23(20-5-3-4-6-21(20)26)29(24)18-11-13-19(31-2)14-12-18/h3-15H,1-2H3
InChIKeyLFFDAUFFFRTSGV-UHFFFAOYSA-N
MW528.86 g/mol
LogP6.72
Rot. Bonds7

About 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 4012879) has the molecular formula C24H19BrClN3O2S and a molecular weight of 528.86 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID4012879
Molecular FormulaC24H19BrClN3O2S
Molecular Weight528.86 g/mol
Exact Mass527.01
IUPAC Name1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-n2c(SC(C)C(=O)c3ccc(Br)cc3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H19BrClN3O2S/c1-15(22(30)16-7-9-17(25)10-8-16)32-24-28-27-23(20-5-3-4-6-21(20)26)29(24)18-11-13-19(31-2)14-12-18/h3-15H,1-2H3
InChIKeyLFFDAUFFFRTSGV-UHFFFAOYSA-N
XLogP6.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427152
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 40940330
methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7112930
3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 112775267
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 4012879) is 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COc1ccc(-n2c(SC(C)C(=O)c3ccc(Br)cc3)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is LFFDAUFFFRTSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O2S/c1-15(22(30)16-7-9-17(25)10-8-16)32-24-28-27-23(20-5-3-4-6-21(20)26)29(24)18-11-13-19(31-2)14-12-18/h3-15H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 528.86 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 4012879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).