4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride

C8H11ClF3N3O3S — CID 103213804

IUPAC4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF3N3O3S/c1-2-3-15-6(4-18-5-8(10,11)12)13-14-7(15)19(9,16)17/h2-5H2,1H3
InChIKeyDMPRTCANQDQUEM-UHFFFAOYSA-N
MW321.71 g/mol
LogP1.69
Rot. Bonds6

About 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride

4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213804) has the molecular formula C8H11ClF3N3O3S and a molecular weight of 321.71 g/mol. Its IUPAC name is 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213804
Molecular FormulaC8H11ClF3N3O3S
Molecular Weight321.71 g/mol
Exact Mass321.02
IUPAC Name4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF3N3O3S/c1-2-3-15-6(4-18-5-8(10,11)12)13-14-7(15)19(9,16)17/h2-5H2,1H3
InChIKeyDMPRTCANQDQUEM-UHFFFAOYSA-N
XLogP1.69
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213804) is 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is DMPRTCANQDQUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O3S/c1-2-3-15-6(4-18-5-8(10,11)12)13-14-7(15)19(9,16)17/h2-5H2,1H3.
What are the key properties of 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 321.71 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).