N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

C24H22ClF3N4OS — CID 46300858

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H22ClF3N4OS/c1-5-19(22(33)29-18-11-15(24(26,27)28)6-7-17(18)25)34-23-31-30-20-10-13(3)16-9-12(2)8-14(4)21(16)32(20)23/h6-11,19H,5H2,1-4H3,(H,29,33)
InChIKeyYJRYMZIRZVCEOR-UHFFFAOYSA-N
MW506.98 g/mol
LogP6.99
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (PubChem CID 46300858) has the molecular formula C24H22ClF3N4OS and a molecular weight of 506.98 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
PubChem CID46300858
Molecular FormulaC24H22ClF3N4OS
Molecular Weight506.98 g/mol
Exact Mass506.12
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H22ClF3N4OS/c1-5-19(22(33)29-18-11-15(24(26,27)28)6-7-17(18)25)34-23-31-30-20-10-13(3)16-9-12(2)8-14(4)21(16)32(20)23/h6-11,19H,5H2,1-4H3,(H,29,33)
InChIKeyYJRYMZIRZVCEOR-UHFFFAOYSA-N
XLogP6.99
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304338
N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300855
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304432
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304378
methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate
CID 46304468
ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46304384
ethyl 2-[2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304439
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303864
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304368
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 23407048
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684204

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (CID 46300858) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is CCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
The InChIKey is YJRYMZIRZVCEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4OS/c1-5-19(22(33)29-18-11-15(24(26,27)28)6-7-17(18)25)34-23-31-30-20-10-13(3)16-9-12(2)8-14(4)21(16)32(20)23/h6-11,19H,5H2,1-4H3,(H,29,33).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide has a molecular weight of 506.98 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is sourced from PubChem (CID 46300858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).