2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile

C11H19N5OS — CID 55128987

IUPAC2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C11H19N5OS/c1-4-6-13-11(2,8-12)5-7-18-10-15-14-9(17)16(10)3/h13H,4-7H2,1-3H3,(H,14,17)
InChIKeyFIDPWMRBUHXQSV-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.87
Rot. Bonds7

About 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile

2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile (PubChem CID 55128987) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
PubChem CID55128987
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C11H19N5OS/c1-4-6-13-11(2,8-12)5-7-18-10-15-14-9(17)16(10)3/h13H,4-7H2,1-3H3,(H,14,17)
InChIKeyFIDPWMRBUHXQSV-UHFFFAOYSA-N
XLogP0.87
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
The IUPAC name of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile (CID 55128987) is 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
The InChIKey is FIDPWMRBUHXQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-4-6-13-11(2,8-12)5-7-18-10-15-14-9(17)16(10)3/h13H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile?
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile has a molecular weight of 269.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile is sourced from PubChem (CID 55128987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).