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

C10H16ClF2N3O3S — CID 103213812

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClF2N3O3S/c1-7(2)5-16-9(3-4-19-6-8(12)13)14-15-10(16)20(11,17)18/h7-8H,3-6H2,1-2H3
InChIKeyCTHXRADVZQQKBV-UHFFFAOYSA-N
MW331.77 g/mol
LogP1.69
Rot. Bonds8

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

5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213812) has the molecular formula C10H16ClF2N3O3S and a molecular weight of 331.77 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213812
Molecular FormulaC10H16ClF2N3O3S
Molecular Weight331.77 g/mol
Exact Mass331.06
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClF2N3O3S/c1-7(2)5-16-9(3-4-19-6-8(12)13)14-15-10(16)20(11,17)18/h7-8H,3-6H2,1-2H3
InChIKeyCTHXRADVZQQKBV-UHFFFAOYSA-N
XLogP1.69
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213812) is 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)Cn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is CTHXRADVZQQKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClF2N3O3S/c1-7(2)5-16-9(3-4-19-6-8(12)13)14-15-10(16)20(11,17)18/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 331.77 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).