N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24ClF3N4O2S — CID 126363012

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1C
InChIInChI=1S/C23H24ClF3N4O2S/c1-14-11-15(7-10-19(14)33-3)5-4-6-20-29-30-22(31(20)2)34-13-21(32)28-18-12-16(23(25,26)27)8-9-17(18)24/h7-12H,4-6,13H2,1-3H3,(H,28,32)
InChIKeyRLVGLAKOKSBUKF-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.71
Rot. Bonds9

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126363012) has the molecular formula C23H24ClF3N4O2S and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126363012
Molecular FormulaC23H24ClF3N4O2S
Molecular Weight512.99 g/mol
Exact Mass512.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1C
InChIInChI=1S/C23H24ClF3N4O2S/c1-14-11-15(7-10-19(14)33-3)5-4-6-20-29-30-22(31(20)2)34-13-21(32)28-18-12-16(23(25,26)27)8-9-17(18)24/h7-12H,4-6,13H2,1-3H3,(H,28,32)
InChIKeyRLVGLAKOKSBUKF-UHFFFAOYSA-N
XLogP5.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[[2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3442016
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365880
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19634507
methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126070019
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1140108
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306148
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3973893
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126158102
3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
CID 126354880
2,4-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368079

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126363012) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1C.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RLVGLAKOKSBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2S/c1-14-11-15(7-10-19(14)33-3)5-4-6-20-29-30-22(31(20)2)34-13-21(32)28-18-12-16(23(25,26)27)8-9-17(18)24/h7-12H,4-6,13H2,1-3H3,(H,28,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 512.99 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126363012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).