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

C8H14FN3O3S — CID 165465892

IUPAC4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCOCCn1c(C(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C8H14FN3O3S/c1-6(2)7-10-11-8(16(9,13)14)12(7)4-5-15-3/h6H,4-5H2,1-3H3
InChIKeyAGKVUCVEAGNNAL-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.71
Rot. Bonds5

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

4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165465892) has the molecular formula C8H14FN3O3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165465892
Molecular FormulaC8H14FN3O3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCOCCn1c(C(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C8H14FN3O3S/c1-6(2)7-10-11-8(16(9,13)14)12(7)4-5-15-3/h6H,4-5H2,1-3H3
InChIKeyAGKVUCVEAGNNAL-UHFFFAOYSA-N
XLogP0.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.71
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-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-(2-Methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213811
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213813

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (CID 165465892) is 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is COCCn1c(C(C)C)nnc1S(=O)(=O)F.
What is the InChIKey of 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is AGKVUCVEAGNNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O3S/c1-6(2)7-10-11-8(16(9,13)14)12(7)4-5-15-3/h6H,4-5H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 251.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165465892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).