N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H21N5O2S — CID 6915530

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C#N)C(C)C)n[nH]c1=O
InChIInChI=1S/C13H21N5O2S/c1-5-6-18-11(20)16-17-12(18)21-7-10(19)15-13(4,8-14)9(2)3/h9H,5-7H2,1-4H3,(H,15,19)(H,16,20)
InChIKeyNEWKMHKGANHFGG-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.13
Rot. Bonds7

About N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6915530) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6915530
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C#N)C(C)C)n[nH]c1=O
InChIInChI=1S/C13H21N5O2S/c1-5-6-18-11(20)16-17-12(18)21-7-10(19)15-13(4,8-14)9(2)3/h9H,5-7H2,1-4H3,(H,15,19)(H,16,20)
InChIKeyNEWKMHKGANHFGG-UHFFFAOYSA-N
XLogP1.13
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-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-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6915530) is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(C)(C#N)C(C)C)n[nH]c1=O.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NEWKMHKGANHFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-6-18-11(20)16-17-12(18)21-7-10(19)15-13(4,8-14)9(2)3/h9H,5-7H2,1-4H3,(H,15,19)(H,16,20).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 311.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6915530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).