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

C22H21N5OS2 — CID 26340754

IUPACN-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C22H21N5OS2/c28-21(12-19-8-11-29-15-19)24-13-20-25-26-22(30-16-18-6-9-23-10-7-18)27(20)14-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,24,28)
InChIKeyBSYRBTMNDAIMAH-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.93
Rot. Bonds9

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

N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide (PubChem CID 26340754) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
PubChem CID26340754
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC NameN-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C22H21N5OS2/c28-21(12-19-8-11-29-15-19)24-13-20-25-26-22(30-16-18-6-9-23-10-7-18)27(20)14-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,24,28)
InChIKeyBSYRBTMNDAIMAH-UHFFFAOYSA-N
XLogP3.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 26403344
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42432352
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743
N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 42433300
4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 26362324
4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 25327658
9-methyl-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]carbazole-3-carboxamide
CID 42277225

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide (CID 26340754) is N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide is O=C(Cc1ccsc1)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1.
What is the InChIKey of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide?
The InChIKey is BSYRBTMNDAIMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c28-21(12-19-8-11-29-15-19)24-13-20-25-26-22(30-16-18-6-9-23-10-7-18)27(20)14-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,24,28).
What are the key properties of N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide?
N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide has a molecular weight of 435.58 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-thiophen-3-ylacetamide is sourced from PubChem (CID 26340754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).