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

C9H13N5OS — CID 9378479

IUPACN-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(CCC#N)C(=O)CSc1nncn1C
InChIInChI=1S/C9H13N5OS/c1-13(5-3-4-10)8(15)6-16-9-12-11-7-14(9)2/h7H,3,5-6H2,1-2H3
InChIKeyILRUXVFMJBWSLC-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.28
Rot. Bonds5

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

N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9378479) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9378479
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(CCC#N)C(=O)CSc1nncn1C
InChIInChI=1S/C9H13N5OS/c1-13(5-3-4-10)8(15)6-16-9-12-11-7-14(9)2/h7H,3,5-6H2,1-2H3
InChIKeyILRUXVFMJBWSLC-UHFFFAOYSA-N
XLogP0.28
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]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 N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9378479) is N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(CCC#N)C(=O)CSc1nncn1C.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ILRUXVFMJBWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-13(5-3-4-10)8(15)6-16-9-12-11-7-14(9)2/h7H,3,5-6H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 239.30 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9378479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).