2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

C24H17ClF3N3OS — CID 3319444

IUPAC2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C24H17ClF3N3OS/c1-15(21(32)16-8-3-2-4-9-16)33-23-30-29-22(19-12-5-6-13-20(19)25)31(23)18-11-7-10-17(14-18)24(26,27)28/h2-15H,1H3
InChIKeyDJTBZQRMSJDBQD-UHFFFAOYSA-N
MW487.93 g/mol
LogP6.97
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 3319444) has the molecular formula C24H17ClF3N3OS and a molecular weight of 487.93 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID3319444
Molecular FormulaC24H17ClF3N3OS
Molecular Weight487.93 g/mol
Exact Mass487.07
IUPAC Name2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C24H17ClF3N3OS/c1-15(21(32)16-8-3-2-4-9-16)33-23-30-29-22(19-12-5-6-13-20(19)25)31(23)18-11-7-10-17(14-18)24(26,27)28/h2-15H,1H3
InChIKeyDJTBZQRMSJDBQD-UHFFFAOYSA-N
XLogP6.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609574
(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2602128
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2079096
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 2475238
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3569173
1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4012879
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 3529732
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897
4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 3878462
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (CID 3319444) is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is CC(Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is DJTBZQRMSJDBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3OS/c1-15(21(32)16-8-3-2-4-9-16)33-23-30-29-22(19-12-5-6-13-20(19)25)31(23)18-11-7-10-17(14-18)24(26,27)28/h2-15H,1H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 487.93 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 3319444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).