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

C12H21N5OS — CID 55129145

IUPAC2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
SMILESCCCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C12H21N5OS/c1-3-7-17-10(18)15-16-11(17)19-8-5-4-6-12(2,14)9-13/h3-8,14H2,1-2H3,(H,15,18)
InChIKeyYTDXPQKATMCOGD-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.48
Rot. Bonds8

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

2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile (PubChem CID 55129145) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
PubChem CID55129145
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
SMILESCCCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C12H21N5OS/c1-3-7-17-10(18)15-16-11(17)19-8-5-4-6-12(2,14)9-13/h3-8,14H2,1-2H3,(H,15,18)
InChIKeyYTDXPQKATMCOGD-UHFFFAOYSA-N
XLogP1.48
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
The IUPAC name of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile (CID 55129145) is 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile.
What is the SMILES notation for 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
The canonical SMILES for 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile is CCCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O.
What is the InChIKey of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
The InChIKey is YTDXPQKATMCOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-3-7-17-10(18)15-16-11(17)19-8-5-4-6-12(2,14)9-13/h3-8,14H2,1-2H3,(H,15,18).
What are the key properties of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile?
2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile has a molecular weight of 283.40 g/mol, XLogP of 1.48, 8 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-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile is sourced from PubChem (CID 55129145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).