2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C21H14ClF3N4OS — CID 3569173

IUPAC2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccc[nH]1
InChIInChI=1S/C21H14ClF3N4OS/c22-16-8-2-1-7-15(16)19-27-28-20(31-12-18(30)17-9-4-10-26-17)29(19)14-6-3-5-13(11-14)21(23,24)25/h1-11,26H,12H2
InChIKeyLGSRVUDUZMINMI-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.91
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 3569173) has the molecular formula C21H14ClF3N4OS and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID3569173
Molecular FormulaC21H14ClF3N4OS
Molecular Weight462.88 g/mol
Exact Mass462.05
IUPAC Name2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccc[nH]1
InChIInChI=1S/C21H14ClF3N4OS/c22-16-8-2-1-7-15(16)19-27-28-20(31-12-18(30)17-9-4-10-26-17)29(19)14-6-3-5-13(11-14)21(23,24)25/h1-11,26H,12H2
InChIKeyLGSRVUDUZMINMI-UHFFFAOYSA-N
XLogP5.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone 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

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
(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609574
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444
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
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2085668
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 112782285
N-(3-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042290
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742

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-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 3569173) is 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)c1ccc[nH]1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is LGSRVUDUZMINMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS/c22-16-8-2-1-7-15(16)19-27-28-20(31-12-18(30)17-9-4-10-26-17)29(19)14-6-3-5-13(11-14)21(23,24)25/h1-11,26H,12H2.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 462.88 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 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-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 3569173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).