4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride

C9H14FN3O3S — CID 165488396

IUPAC4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCn1c(C2CC(OC)C2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H14FN3O3S/c1-3-13-8(6-4-7(5-6)16-2)11-12-9(13)17(10,14)15/h6-7H,3-5H2,1-2H3
InChIKeyBCMZGGZIJFZVKS-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.85
Rot. Bonds4

About 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride

4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165488396) has the molecular formula C9H14FN3O3S and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165488396
Molecular FormulaC9H14FN3O3S
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCn1c(C2CC(OC)C2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H14FN3O3S/c1-3-13-8(6-4-7(5-6)16-2)11-12-9(13)17(10,14)15/h6-7H,3-5H2,1-2H3
InChIKeyBCMZGGZIJFZVKS-UHFFFAOYSA-N
XLogP0.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclobutyl-4-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165463003
4-ethyl-5-(oxetan-3-yl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165463009
4-ethyl-5-(2-methylbutyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165463011
4-(2-methoxyethyl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165465892
5-cyclobutyl-4-(propan-2-yl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165465903
5-(butan-2-yl)-4-ethyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165465909
4-methyl-5-(3-methylcyclobutyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165465945
4-ethyl-5-(3-methylcyclobutyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165465946
5-butyl-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165476824
5-(2-methylbutyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165476841
4-(2-methoxyethyl)-5-(2-methylpropyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165487646
5-(3-methylbutyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165488318

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride (CID 165488396) is 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride is CCn1c(C2CC(OC)C2)nnc1S(=O)(=O)F.
What is the InChIKey of 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is BCMZGGZIJFZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O3S/c1-3-13-8(6-4-7(5-6)16-2)11-12-9(13)17(10,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 263.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-methoxycyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165488396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).