2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile

C10H17N5OS — CID 55128940

IUPAC2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
SMILESCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C10H17N5OS/c1-10(12,7-11)5-3-4-6-17-9-14-13-8(16)15(9)2/h3-6,12H2,1-2H3,(H,13,16)
InChIKeyZYOMVIPEROPQML-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.61
Rot. Bonds6

About 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile

2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile (PubChem CID 55128940) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
PubChem CID55128940
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
SMILESCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C10H17N5OS/c1-10(12,7-11)5-3-4-6-17-9-14-13-8(16)15(9)2/h3-6,12H2,1-2H3,(H,13,16)
InChIKeyZYOMVIPEROPQML-UHFFFAOYSA-N
XLogP0.61
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile 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-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
The IUPAC name of 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile (CID 55128940) is 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile.
What is the SMILES notation for 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
The canonical SMILES for 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile is Cn1c(SCCCCC(C)(N)C#N)n[nH]c1=O.
What is the InChIKey of 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
The InChIKey is ZYOMVIPEROPQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-10(12,7-11)5-3-4-6-17-9-14-13-8(16)15(9)2/h3-6,12H2,1-2H3,(H,13,16).
What are the key properties of 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile has a molecular weight of 255.35 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile is sourced from PubChem (CID 55128940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).