N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C26H22ClF3N4O2S — CID 45243894

IUPACN-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H22ClF3N4O2S/c1-16(31-24(35)18-9-11-22(36-2)12-10-18)23-32-33-25(34(23)21-8-4-7-20(27)14-21)37-15-17-5-3-6-19(13-17)26(28,29)30/h3-14,16H,15H2,1-2H3,(H,31,35)
InChIKeyLLGLBCPCROGFKT-UHFFFAOYSA-N
MW547.00 g/mol
LogP6.73
Rot. Bonds8

About N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 45243894) has the molecular formula C26H22ClF3N4O2S and a molecular weight of 547.00 g/mol. Its IUPAC name is N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID45243894
Molecular FormulaC26H22ClF3N4O2S
Molecular Weight547.00 g/mol
Exact Mass546.11
IUPAC NameN-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H22ClF3N4O2S/c1-16(31-24(35)18-9-11-22(36-2)12-10-18)23-32-33-25(34(23)21-8-4-7-20(27)14-21)37-15-17-5-3-6-19(13-17)26(28,29)30/h3-14,16H,15H2,1-2H3,(H,31,35)
InChIKeyLLGLBCPCROGFKT-UHFFFAOYSA-N
XLogP6.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.00
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42659035
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
CID 4309390
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4693672
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide
CID 42745969
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
CID 4603553
N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide
CID 4312173
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 45243894) is N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is LLGLBCPCROGFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2S/c1-16(31-24(35)18-9-11-22(36-2)12-10-18)23-32-33-25(34(23)21-8-4-7-20(27)14-21)37-15-17-5-3-6-19(13-17)26(28,29)30/h3-14,16H,15H2,1-2H3,(H,31,35).
What are the key properties of N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 547.00 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 45243894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).