5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide

C13H25N5OS — CID 63464606

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
SMILESCCCNC(C)(CCCSc1nnc(C)n1C)C(N)=O
InChIInChI=1S/C13H25N5OS/c1-5-8-15-13(3,11(14)19)7-6-9-20-12-17-16-10(2)18(12)4/h15H,5-9H2,1-4H3,(H2,14,19)
InChIKeyJGNXUBZYTODOFP-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.24
Rot. Bonds9

About 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide (PubChem CID 63464606) has the molecular formula C13H25N5OS and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
PubChem CID63464606
Molecular FormulaC13H25N5OS
Molecular Weight299.44 g/mol
Exact Mass299.18
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
SMILESCCCNC(C)(CCCSc1nnc(C)n1C)C(N)=O
InChIInChI=1S/C13H25N5OS/c1-5-8-15-13(3,11(14)19)7-6-9-20-12-17-16-10(2)18(12)4/h15H,5-9H2,1-4H3,(H2,14,19)
InChIKeyJGNXUBZYTODOFP-UHFFFAOYSA-N
XLogP1.24
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.24
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide (CID 63464606) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide is CCCNC(C)(CCCSc1nnc(C)n1C)C(N)=O.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
The InChIKey is JGNXUBZYTODOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS/c1-5-8-15-13(3,11(14)19)7-6-9-20-12-17-16-10(2)18(12)4/h15H,5-9H2,1-4H3,(H2,14,19).
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide has a molecular weight of 299.44 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide is sourced from PubChem (CID 63464606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).