4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride

C8H12FN3O2S — CID 165465945

IUPAC4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC1CC(c2nnc(S(=O)(=O)F)n2C)C1
InChIInChI=1S/C8H12FN3O2S/c1-5-3-6(4-5)7-10-11-8(12(7)2)15(9,13)14/h5-6H,3-4H2,1-2H3
InChIKeyARMRCPNPVRGQKG-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.99
Rot. Bonds2

About 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride

4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165465945) has the molecular formula C8H12FN3O2S and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165465945
Molecular FormulaC8H12FN3O2S
Molecular Weight233.27 g/mol
Exact Mass233.06
IUPAC Name4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC1CC(c2nnc(S(=O)(=O)F)n2C)C1
InChIInChI=1S/C8H12FN3O2S/c1-5-3-6(4-5)7-10-11-8(12(7)2)15(9,13)14/h5-6H,3-4H2,1-2H3
InChIKeyARMRCPNPVRGQKG-UHFFFAOYSA-N
XLogP0.99
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride (CID 165465945) is 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride is CC1CC(c2nnc(S(=O)(=O)F)n2C)C1.
What is the InChIKey of 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is ARMRCPNPVRGQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2S/c1-5-3-6(4-5)7-10-11-8(12(7)2)15(9,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 233.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165465945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).