N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide

C22H23F3N4OS — CID 42810986

IUPACN-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(C)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N4OS/c1-4-12-28(3)20(30)17-10-8-16(9-11-17)14-31-21-27-26-15(2)29(21)19-7-5-6-18(13-19)22(23,24)25/h5-11,13H,4,12,14H2,1-3H3
InChIKeyWZBUBIUOLGIMEK-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.37
Rot. Bonds7

About N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide

N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide (PubChem CID 42810986) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide.

Molecular Properties

Compound NameN-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
PubChem CID42810986
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC NameN-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(C)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N4OS/c1-4-12-28(3)20(30)17-10-8-16(9-11-17)14-31-21-27-26-15(2)29(21)19-7-5-6-18(13-19)22(23,24)25/h5-11,13H,4,12,14H2,1-3H3
InChIKeyWZBUBIUOLGIMEK-UHFFFAOYSA-N
XLogP5.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
CID 42810695
N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810985
N-(furan-2-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810978
4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 46134624
4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718356
2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 83275897
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42810974
[2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83286481
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718330
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3396382
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
The IUPAC name of N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide (CID 42810986) is N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide.
What is the SMILES notation for N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
The canonical SMILES for N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide is CCCN(C)C(=O)c1ccc(CSc2nnc(C)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
The InChIKey is WZBUBIUOLGIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-4-12-28(3)20(30)17-10-8-16(9-11-17)14-31-21-27-26-15(2)29(21)19-7-5-6-18(13-19)22(23,24)25/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide has a molecular weight of 448.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide is sourced from PubChem (CID 42810986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).