N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide

C26H27N5O3S — CID 26403344

IUPACN-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(CC(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c1
InChIInChI=1S/C26H27N5O3S/c1-33-22-8-9-23(34-2)21(14-22)15-25(32)28-16-24-29-30-26(35-18-20-10-12-27-13-11-20)31(24)17-19-6-4-3-5-7-19/h3-14H,15-18H2,1-2H3,(H,28,32)
InChIKeyRLKXNYAHSMKHAF-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.89
Rot. Bonds11

About N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide

N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 26403344) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
PubChem CID26403344
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(CC(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c1
InChIInChI=1S/C26H27N5O3S/c1-33-22-8-9-23(34-2)21(14-22)15-25(32)28-16-24-29-30-26(35-18-20-10-12-27-13-11-20)31(24)17-19-6-4-3-5-7-19/h3-14H,15-18H2,1-2H3,(H,28,32)
InChIKeyRLKXNYAHSMKHAF-UHFFFAOYSA-N
XLogP3.89
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 42499126
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 26340754
4-methoxy-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26358951
4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634825
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,5-dimethoxybenzamide
CID 26398942
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4668247
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
N-[[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827378

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide (CID 26403344) is N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(CC(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c1.
What is the InChIKey of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is RLKXNYAHSMKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-33-22-8-9-23(34-2)21(14-22)15-25(32)28-16-24-29-30-26(35-18-20-10-12-27-13-11-20)31(24)17-19-6-4-3-5-7-19/h3-14H,15-18H2,1-2H3,(H,28,32).
What are the key properties of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide?
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 489.60 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 26403344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).