N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide

C24H22FN5O3S — CID 26398942

IUPACN-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H22FN5O3S/c1-32-19-7-8-21(33-2)20(13-19)23(31)27-14-22-28-29-24(34-15-16-9-11-26-12-10-16)30(22)18-5-3-17(25)4-6-18/h3-13H,14-15H2,1-2H3,(H,27,31)
InChIKeyODLQBTMCNVUPIY-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.04
Rot. Bonds9

About N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide

N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide (PubChem CID 26398942) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide
PubChem CID26398942
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC NameN-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H22FN5O3S/c1-32-19-7-8-21(33-2)20(13-19)23(31)27-14-22-28-29-24(34-15-16-9-11-26-12-10-16)30(22)18-5-3-17(25)4-6-18/h3-13H,14-15H2,1-2H3,(H,27,31)
InChIKeyODLQBTMCNVUPIY-UHFFFAOYSA-N
XLogP4.04
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide with MolForge

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Related Compounds

(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 42277366
N-[[4-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914367
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42438809
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 26327747
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4584215
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 26403344
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912440
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide (CID 26398942) is N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide?
The InChIKey is ODLQBTMCNVUPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-32-19-7-8-21(33-2)20(13-19)23(31)27-14-22-28-29-24(34-15-16-9-11-26-12-10-16)30(22)18-5-3-17(25)4-6-18/h3-13H,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide?
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide has a molecular weight of 479.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 26398942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).