4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride

C7H12FN3O2S — CID 165462999

IUPAC4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCn1c(C(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C7H12FN3O2S/c1-4-11-6(5(2)3)9-10-7(11)14(8,12)13/h5H,4H2,1-3H3
InChIKeyNGZLYESJRFHBOZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.08
Rot. Bonds3

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

4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165462999) has the molecular formula C7H12FN3O2S and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165462999
Molecular FormulaC7H12FN3O2S
Molecular Weight221.26 g/mol
Exact Mass221.06
IUPAC Name4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCn1c(C(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C7H12FN3O2S/c1-4-11-6(5(2)3)9-10-7(11)14(8,12)13/h5H,4H2,1-3H3
InChIKeyNGZLYESJRFHBOZ-UHFFFAOYSA-N
XLogP1.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (CID 165462999) is 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is CCn1c(C(C)C)nnc1S(=O)(=O)F.
What is the InChIKey of 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is NGZLYESJRFHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O2S/c1-4-11-6(5(2)3)9-10-7(11)14(8,12)13/h5H,4H2,1-3H3.
What are the key properties of 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 221.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165462999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).