5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide

C9H16F2N4O3S — CID 103213831

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide
SMILESCCCn1c(CCOCC(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C9H16F2N4O3S/c1-2-4-15-8(3-5-18-6-7(10)11)13-14-9(15)19(12,16)17/h7H,2-6H2,1H3,(H2,12,16,17)
InChIKeyOWEVSYKYLJCLAP-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.16
Rot. Bonds8

About 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide

5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide (PubChem CID 103213831) has the molecular formula C9H16F2N4O3S and a molecular weight of 298.31 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide
PubChem CID103213831
Molecular FormulaC9H16F2N4O3S
Molecular Weight298.31 g/mol
Exact Mass298.09
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide
SMILESCCCn1c(CCOCC(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C9H16F2N4O3S/c1-2-4-15-8(3-5-18-6-7(10)11)13-14-9(15)19(12,16)17/h7H,2-6H2,1H3,(H2,12,16,17)
InChIKeyOWEVSYKYLJCLAP-UHFFFAOYSA-N
XLogP0.16
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213787
4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213788
4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213794
4-Cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213795
4-Tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213798
4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213799
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
4-Propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213804
4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213805
5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213808
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213809

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide (CID 103213831) is 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide is CCCn1c(CCOCC(F)F)nnc1S(N)(=O)=O.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is OWEVSYKYLJCLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4O3S/c1-2-4-15-8(3-5-18-6-7(10)11)13-14-9(15)19(12,16)17/h7H,2-6H2,1H3,(H2,12,16,17).
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide?
5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 298.31 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).