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

C12H19N5OS — CID 55129096

IUPAC5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H19N5OS/c1-12(8-13,14-2)6-3-7-19-11-16-15-10(18)17(11)9-4-5-9/h9,14H,3-7H2,1-2H3,(H,15,18)
InChIKeyBWHRSCPATUFEPN-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.28
Rot. Bonds7

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

5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 55129096) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
PubChem CID55129096
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H19N5OS/c1-12(8-13,14-2)6-3-7-19-11-16-15-10(18)17(11)9-4-5-9/h9,14H,3-7H2,1-2H3,(H,15,18)
InChIKeyBWHRSCPATUFEPN-UHFFFAOYSA-N
XLogP1.28
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.28
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 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile (CID 55129096) is 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is BWHRSCPATUFEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-12(8-13,14-2)6-3-7-19-11-16-15-10(18)17(11)9-4-5-9/h9,14H,3-7H2,1-2H3,(H,15,18).
What are the key properties of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 281.38 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 55129096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).