4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride

C9H16FN3O2S — CID 165462993

IUPAC4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCCn1c(CCC)nnc1S(=O)(=O)F
InChIInChI=1S/C9H16FN3O2S/c1-3-5-7-13-8(6-4-2)11-12-9(13)16(10,14)15/h3-7H2,1-2H3
InChIKeyKFORDZFUYAPZLC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.69
Rot. Bonds6

About 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride

4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165462993) has the molecular formula C9H16FN3O2S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165462993
Molecular FormulaC9H16FN3O2S
Molecular Weight249.31 g/mol
Exact Mass249.09
IUPAC Name4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCCn1c(CCC)nnc1S(=O)(=O)F
InChIInChI=1S/C9H16FN3O2S/c1-3-5-7-13-8(6-4-2)11-12-9(13)16(10,14)15/h3-7H2,1-2H3
InChIKeyKFORDZFUYAPZLC-UHFFFAOYSA-N
XLogP1.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonamide
CID 103311346
5-(Difluoromethyl)-4-(propan-2-YL)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104018545
4-Propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018671
4-Propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018677
4-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018692
4-Cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018963
4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104019478
4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019483
4-Ethyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019500

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165462993) is 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride is CCCCn1c(CCC)nnc1S(=O)(=O)F.
What is the InChIKey of 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is KFORDZFUYAPZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2S/c1-3-5-7-13-8(6-4-2)11-12-9(13)16(10,14)15/h3-7H2,1-2H3.
What are the key properties of 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride?
4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 249.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-propyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165462993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).