3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile

C11H19N5OS — CID 55129047

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCCn1c(SCC(C)(C#N)NC(C)C)n[nH]c1=O
InChIInChI=1S/C11H19N5OS/c1-5-16-9(17)14-15-10(16)18-7-11(4,6-12)13-8(2)3/h8,13H,5,7H2,1-4H3,(H,14,17)
InChIKeyVOTOZGPPPRZVJC-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.96
Rot. Bonds6

About 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 55129047) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID55129047
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCCn1c(SCC(C)(C#N)NC(C)C)n[nH]c1=O
InChIInChI=1S/C11H19N5OS/c1-5-16-9(17)14-15-10(16)18-7-11(4,6-12)13-8(2)3/h8,13H,5,7H2,1-4H3,(H,14,17)
InChIKeyVOTOZGPPPRZVJC-UHFFFAOYSA-N
XLogP0.96
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile (CID 55129047) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile is CCn1c(SCC(C)(C#N)NC(C)C)n[nH]c1=O.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is VOTOZGPPPRZVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-5-16-9(17)14-15-10(16)18-7-11(4,6-12)13-8(2)3/h8,13H,5,7H2,1-4H3,(H,14,17).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 269.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 55129047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).