5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride

C7H12FN3O2S — CID 165462957

IUPAC5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(CC)nnc1S(=O)(=O)F
InChIInChI=1S/C7H12FN3O2S/c1-3-5-11-6(4-2)9-10-7(11)14(8,12)13/h3-5H2,1-2H3
InChIKeySTJCENRSNMVHMQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.91
Rot. Bonds4

About 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride

5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165462957) has the molecular formula C7H12FN3O2S and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165462957
Molecular FormulaC7H12FN3O2S
Molecular Weight221.26 g/mol
Exact Mass221.06
IUPAC Name5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(CC)nnc1S(=O)(=O)F
InChIInChI=1S/C7H12FN3O2S/c1-3-5-11-6(4-2)9-10-7(11)14(8,12)13/h3-5H2,1-2H3
InChIKeySTJCENRSNMVHMQ-UHFFFAOYSA-N
XLogP0.91
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 11085979
4-Ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 21475360
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
CID 23720354
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311342
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonamide
CID 103311345
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonamide
CID 103311346
4-(propan-2-yl)-5-(trifluoromethyl)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104018466
5-(Difluoromethyl)-4-(propan-2-YL)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104018545
4-Propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018671

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165462957) is 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is CCCn1c(CC)nnc1S(=O)(=O)F.
What is the InChIKey of 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is STJCENRSNMVHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O2S/c1-3-5-11-6(4-2)9-10-7(11)14(8,12)13/h3-5H2,1-2H3.
What are the key properties of 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 221.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).