4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one

C17H13ClF3N3OS — CID 52890871

IUPAC4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1
InChIInChI=1S/C17H13ClF3N3OS/c18-13-9-12(17(19,20)21)10-24-15(13)22-23-16(24)26-8-4-7-14(25)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyZTEBAANDVMKVJE-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.16
Rot. Bonds6

About 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one

4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one (PubChem CID 52890871) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
PubChem CID52890871
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1
InChIInChI=1S/C17H13ClF3N3OS/c18-13-9-12(17(19,20)21)10-24-15(13)22-23-16(24)26-8-4-7-14(25)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyZTEBAANDVMKVJE-UHFFFAOYSA-N
XLogP5.16
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one 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-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
N-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]benzamide
CID 16570286
1-(4-bromophenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 17429772
N-benzyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 5033480
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7870670
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27721231
(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 95156525
N-(2-chloro-4-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 4551930
8-chloro-3-prop-2-enylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 78766306
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 4571979
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 3922127

Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one (CID 52890871) is 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one is O=C(CCCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1.
What is the InChIKey of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one?
The InChIKey is ZTEBAANDVMKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c18-13-9-12(17(19,20)21)10-24-15(13)22-23-16(24)26-8-4-7-14(25)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one?
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one has a molecular weight of 399.83 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 52890871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).