1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H12ClF3N4OS — CID 2746110

IUPAC1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cnccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4OS/c1-25-15(12-8-22-7-6-13(12)17(19,20)21)23-24-16(25)27-9-14(26)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyROIJMAYXBGSVHD-UHFFFAOYSA-N
MW412.82 g/mol
LogP4.52
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2746110) has the molecular formula C17H12ClF3N4OS and a molecular weight of 412.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2746110
Molecular FormulaC17H12ClF3N4OS
Molecular Weight412.82 g/mol
Exact Mass412.04
IUPAC Name1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cnccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4OS/c1-25-15(12-8-22-7-6-13(12)17(19,20)21)23-24-16(25)27-9-14(26)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyROIJMAYXBGSVHD-UHFFFAOYSA-N
XLogP4.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]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-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
1-Phenyl-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648322
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589
1-Phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 977187
2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methylphenyl)ethanone
CID 1264528
1-(4-chlorophenyl)-2-({1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl}sulfanyl)-1-ethanone
CID 1476513
4-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 2120163
N-butyl-4-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3212805
1-[2-(4-chlorophenyl)-2-oxoethyl]-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridinium bromide
CID 2874061
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 892525
1-(4-Chlorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2108637

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2746110) is 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cnccc1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ROIJMAYXBGSVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4OS/c1-25-15(12-8-22-7-6-13(12)17(19,20)21)23-24-16(25)27-9-14(26)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 412.82 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2746110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).