3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

C25H25N5OS — CID 83288670

IUPAC3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCCn1c(SCc2cccc(C(=O)NCc3ccncc3)c2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C25H25N5OS/c1-3-30-23(21-9-7-18(2)8-10-21)28-29-25(30)32-17-20-5-4-6-22(15-20)24(31)27-16-19-11-13-26-14-12-19/h4-15H,3,16-17H2,1-2H3,(H,27,31)
InChIKeyAARSXUHCZILJEY-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.89
Rot. Bonds8

About 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 83288670) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID83288670
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCCn1c(SCc2cccc(C(=O)NCc3ccncc3)c2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C25H25N5OS/c1-3-30-23(21-9-7-18(2)8-10-21)28-29-25(30)32-17-20-5-4-6-22(15-20)24(31)27-16-19-11-13-26-14-12-19/h4-15H,3,16-17H2,1-2H3,(H,27,31)
InChIKeyAARSXUHCZILJEY-UHFFFAOYSA-N
XLogP4.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42669655
3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 91634505
N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277590
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 86883327
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634825
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33271416
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 83288670) is 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is CCn1c(SCc2cccc(C(=O)NCc3ccncc3)c2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is AARSXUHCZILJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-3-30-23(21-9-7-18(2)8-10-21)28-29-25(30)32-17-20-5-4-6-22(15-20)24(31)27-16-19-11-13-26-14-12-19/h4-15H,3,16-17H2,1-2H3,(H,27,31).
What are the key properties of 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 443.58 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 83288670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).