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

C7H12FN3O3S — CID 165463002

IUPAC5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(COC)nnc1S(=O)(=O)F
InChIInChI=1S/C7H12FN3O3S/c1-3-4-11-6(5-14-2)9-10-7(11)15(8,12)13/h3-5H2,1-2H3
InChIKeyPVJCTFYPRYVLKP-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.49
Rot. Bonds5

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

5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165463002) has the molecular formula C7H12FN3O3S and a molecular weight of 237.26 g/mol. Its IUPAC name is 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165463002
Molecular FormulaC7H12FN3O3S
Molecular Weight237.26 g/mol
Exact Mass237.06
IUPAC Name5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(COC)nnc1S(=O)(=O)F
InChIInChI=1S/C7H12FN3O3S/c1-3-4-11-6(5-14-2)9-10-7(11)15(8,12)13/h3-5H2,1-2H3
InChIKeyPVJCTFYPRYVLKP-UHFFFAOYSA-N
XLogP0.49
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyethyl)-5-methyl-4H-1,2,4-triazole-3-sulfonamide
CID 104020492
4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213786
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213787
4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213788
4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213790
4-Cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213793
4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213801
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
4-Propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213804
4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213805
4-Methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213807
4-(2-Methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213811

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165463002) is 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is CCCn1c(COC)nnc1S(=O)(=O)F.
What is the InChIKey of 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is PVJCTFYPRYVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O3S/c1-3-4-11-6(5-14-2)9-10-7(11)15(8,12)13/h3-5H2,1-2H3.
What are the key properties of 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 237.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165463002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).