5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride

C9H14ClF2N3O4S — CID 103213787

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H14ClF2N3O4S/c1-18-5-3-15-8(2-4-19-6-7(11)12)13-14-9(15)20(10,16)17/h7H,2-6H2,1H3
InChIKeyMNYHVKZVEOUBPA-UHFFFAOYSA-N
MW333.74 g/mol
LogP0.68
Rot. Bonds9

About 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride

5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213787) has the molecular formula C9H14ClF2N3O4S and a molecular weight of 333.74 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213787
Molecular FormulaC9H14ClF2N3O4S
Molecular Weight333.74 g/mol
Exact Mass333.04
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H14ClF2N3O4S/c1-18-5-3-15-8(2-4-19-6-7(11)12)13-14-9(15)20(10,16)17/h7H,2-6H2,1H3
InChIKeyMNYHVKZVEOUBPA-UHFFFAOYSA-N
XLogP0.68
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213786
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-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
4-Cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213793
4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213794
4-Cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213795
4-Tert-butyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213797
4-Tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213798
4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213799
4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213801

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213787) is 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride is COCCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is MNYHVKZVEOUBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2N3O4S/c1-18-5-3-15-8(2-4-19-6-7(11)12)13-14-9(15)20(10,16)17/h7H,2-6H2,1H3.
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride?
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 333.74 g/mol, XLogP of 0.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).