5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride

C9H10FN3O3S — CID 165488268

IUPAC5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)n1c(-c2ccoc2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H10FN3O3S/c1-6(2)13-8(7-3-4-16-5-7)11-12-9(13)17(10,14)15/h3-6H,1-2H3
InChIKeyMDAJAHBXFQBZGQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.78
Rot. Bonds3

About 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride

5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165488268) has the molecular formula C9H10FN3O3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165488268
Molecular FormulaC9H10FN3O3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)n1c(-c2ccoc2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H10FN3O3S/c1-6(2)13-8(7-3-4-16-5-7)11-12-9(13)17(10,14)15/h3-6H,1-2H3
InChIKeyMDAJAHBXFQBZGQ-UHFFFAOYSA-N
XLogP1.78
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (CID 165488268) is 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is CC(C)n1c(-c2ccoc2)nnc1S(=O)(=O)F.
What is the InChIKey of 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is MDAJAHBXFQBZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O3S/c1-6(2)13-8(7-3-4-16-5-7)11-12-9(13)17(10,14)15/h3-6H,1-2H3.
What are the key properties of 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 259.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165488268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).