2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

C9H13F2N5O3S — CID 23275548

IUPAC2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCSCCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H13F2N5O3S/c1-20-4-2-3-12-7(17)9(10,11)5-15-6-13-8(14-15)16(18)19/h6H,2-5H2,1H3,(H,12,17)
InChIKeyRYMFKOCLELLXBJ-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.69
Rot. Bonds8

About 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 23275548) has the molecular formula C9H13F2N5O3S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID23275548
Molecular FormulaC9H13F2N5O3S
Molecular Weight309.30 g/mol
Exact Mass309.07
IUPAC Name2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCSCCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H13F2N5O3S/c1-20-4-2-3-12-7(17)9(10,11)5-15-6-13-8(14-15)16(18)19/h6H,2-5H2,1H3,(H,12,17)
InChIKeyRYMFKOCLELLXBJ-UHFFFAOYSA-N
XLogP0.69
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 23275548) is 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is CSCCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is RYMFKOCLELLXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N5O3S/c1-20-4-2-3-12-7(17)9(10,11)5-15-6-13-8(14-15)16(18)19/h6H,2-5H2,1H3,(H,12,17).
What are the key properties of 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide has a molecular weight of 309.30 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(3-methylsulfanylpropyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 23275548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).