N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C27H22F6N4OS — CID 4693672

IUPACN-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(-n2c(SCc3ccccc3)nnc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F6N4OS/c1-16-8-10-22(11-9-16)37-23(35-36-25(37)39-15-18-6-4-3-5-7-18)17(2)34-24(38)19-12-20(26(28,29)30)14-21(13-19)27(31,32)33/h3-14,17H,15H2,1-2H3,(H,34,38)
InChIKeySPFDRIIQBYTYMQ-UHFFFAOYSA-N
MW564.56 g/mol
LogP7.40
Rot. Bonds7

About N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4693672) has the molecular formula C27H22F6N4OS and a molecular weight of 564.56 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID4693672
Molecular FormulaC27H22F6N4OS
Molecular Weight564.56 g/mol
Exact Mass564.14
IUPAC NameN-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(-n2c(SCc3ccccc3)nnc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F6N4OS/c1-16-8-10-22(11-9-16)37-23(35-36-25(37)39-15-18-6-4-3-5-7-18)17(2)34-24(38)19-12-20(26(28,29)30)14-21(13-19)27(31,32)33/h3-14,17H,15H2,1-2H3,(H,34,38)
InChIKeySPFDRIIQBYTYMQ-UHFFFAOYSA-N
XLogP7.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 4240411
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42659035
2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41066288
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 3956188
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 7296871
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42750533

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 4693672) is N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(-n2c(SCc3ccccc3)nnc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SPFDRIIQBYTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4OS/c1-16-8-10-22(11-9-16)37-23(35-36-25(37)39-15-18-6-4-3-5-7-18)17(2)34-24(38)19-12-20(26(28,29)30)14-21(13-19)27(31,32)33/h3-14,17H,15H2,1-2H3,(H,34,38).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 564.56 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4693672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).