2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

C17H15N5OS2 — CID 2530261

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2sccc2C#N)n1Cc1ccccc1
InChIInChI=1S/C17H15N5OS2/c1-12-20-21-17(22(12)10-13-5-3-2-4-6-13)25-11-15(23)19-16-14(9-18)7-8-24-16/h2-8H,10-11H2,1H3,(H,19,23)
InChIKeyJYJWUVSWPHOSKA-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.30
Rot. Bonds6

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 2530261) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
PubChem CID2530261
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2sccc2C#N)n1Cc1ccccc1
InChIInChI=1S/C17H15N5OS2/c1-12-20-21-17(22(12)10-13-5-3-2-4-6-13)25-11-15(23)19-16-14(9-18)7-8-24-16/h2-8H,10-11H2,1H3,(H,19,23)
InChIKeyJYJWUVSWPHOSKA-UHFFFAOYSA-N
XLogP3.30
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (CID 2530261) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is Cc1nnc(SCC(=O)Nc2sccc2C#N)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The InChIKey is JYJWUVSWPHOSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-12-20-21-17(22(12)10-13-5-3-2-4-6-13)25-11-15(23)19-16-14(9-18)7-8-24-16/h2-8H,10-11H2,1H3,(H,19,23).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 369.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 2530261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).