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

C12H21N5OS — CID 55129048

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C12H21N5OS/c1-4-7-14-12(3,9-13)6-8-19-11-16-15-10(18)17(11)5-2/h14H,4-8H2,1-3H3,(H,15,18)
InChIKeyKHFUMFQZGNGTES-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.36
Rot. Bonds8

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

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile (PubChem CID 55129048) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
PubChem CID55129048
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C12H21N5OS/c1-4-7-14-12(3,9-13)6-8-19-11-16-15-10(18)17(11)5-2/h14H,4-8H2,1-3H3,(H,15,18)
InChIKeyKHFUMFQZGNGTES-UHFFFAOYSA-N
XLogP1.36
TPSA86.50 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 ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile (CID 55129048) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile?
The InChIKey is KHFUMFQZGNGTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-4-7-14-12(3,9-13)6-8-19-11-16-15-10(18)17(11)5-2/h14H,4-8H2,1-3H3,(H,15,18).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile has a molecular weight of 283.40 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 55129048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).