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

C13H23N5OS — CID 106805366

IUPAC2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C13H23N5OS/c1-4-8-15-13(5-2,10-14)7-6-9-20-12-17-16-11(19)18(12)3/h15H,4-9H2,1-3H3,(H,16,19)
InChIKeyCSMAEFRFDWMHSJ-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.65
Rot. Bonds9

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

2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile (PubChem CID 106805366) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
PubChem CID106805366
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C13H23N5OS/c1-4-8-15-13(5-2,10-14)7-6-9-20-12-17-16-11(19)18(12)3/h15H,4-9H2,1-3H3,(H,16,19)
InChIKeyCSMAEFRFDWMHSJ-UHFFFAOYSA-N
XLogP1.65
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.65
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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Related Compounds

2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 55128939
2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
CID 55128940
2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
CID 55128986
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
CID 55128987
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile
CID 55129046
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
CID 55129096
2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
CID 55129145
2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 55129192
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
CID 55143355
2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
CID 62882037
2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
CID 62882038

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile (CID 106805366) is 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
The InChIKey is CSMAEFRFDWMHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-4-8-15-13(5-2,10-14)7-6-9-20-12-17-16-11(19)18(12)3/h15H,4-9H2,1-3H3,(H,16,19).
What are the key properties of 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile has a molecular weight of 297.43 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106805366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).