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

C26H21F3N4O3S — CID 42810985

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1nnc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O3S/c1-16-31-32-25(33(16)21-4-2-3-20(12-21)26(27,28)29)37-14-17-5-8-19(9-6-17)24(34)30-13-18-7-10-22-23(11-18)36-15-35-22/h2-12H,13-15H2,1H3,(H,30,34)
InChIKeyZNBOZCARPPFIIA-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.55
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 42810985) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID42810985
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1nnc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O3S/c1-16-31-32-25(33(16)21-4-2-3-20(12-21)26(27,28)29)37-14-17-5-8-19(9-6-17)24(34)30-13-18-7-10-22-23(11-18)36-15-35-22/h2-12H,13-15H2,1H3,(H,30,34)
InChIKeyZNBOZCARPPFIIA-UHFFFAOYSA-N
XLogP5.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810978
2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 83275897
N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
CID 42810986
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42810974
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 83275898
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42669655
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 1199152
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 42810985) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cc1nnc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is ZNBOZCARPPFIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-16-31-32-25(33(16)21-4-2-3-20(12-21)26(27,28)29)37-14-17-5-8-19(9-6-17)24(34)30-13-18-7-10-22-23(11-18)36-15-35-22/h2-12H,13-15H2,1H3,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42810985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).