5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride

C9H16FN3O2S — CID 165462959

IUPAC5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(CC(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C9H16FN3O2S/c1-4-5-13-8(6-7(2)3)11-12-9(13)16(10,14)15/h7H,4-6H2,1-3H3
InChIKeyHAKKWIQBMVLDON-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.54
Rot. Bonds5

About 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride

5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165462959) has the molecular formula C9H16FN3O2S and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165462959
Molecular FormulaC9H16FN3O2S
Molecular Weight249.31 g/mol
Exact Mass249.09
IUPAC Name5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(CC(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C9H16FN3O2S/c1-4-5-13-8(6-7(2)3)11-12-9(13)16(10,14)15/h7H,4-6H2,1-3H3
InChIKeyHAKKWIQBMVLDON-UHFFFAOYSA-N
XLogP1.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165462959) is 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is CCCn1c(CC(C)C)nnc1S(=O)(=O)F.
What is the InChIKey of 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is HAKKWIQBMVLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2S/c1-4-5-13-8(6-7(2)3)11-12-9(13)16(10,14)15/h7H,4-6H2,1-3H3.
What are the key properties of 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 249.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165462959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).