5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride

C6H4ClF6N3O2S — CID 103311342

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C6H4ClF6N3O2S/c1-16-3(14-15-4(16)19(7,17)18)2(5(8,9)10)6(11,12)13/h2H,1H3
InChIKeyRCVSFVXCQIZVPU-UHFFFAOYSA-N
MW331.63 g/mol
LogP1.95
Rot. Bonds2

About 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride

5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103311342) has the molecular formula C6H4ClF6N3O2S and a molecular weight of 331.63 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103311342
Molecular FormulaC6H4ClF6N3O2S
Molecular Weight331.63 g/mol
Exact Mass330.96
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C6H4ClF6N3O2S/c1-16-3(14-15-4(16)19(7,17)18)2(5(8,9)10)6(11,12)13/h2H,1H3
InChIKeyRCVSFVXCQIZVPU-UHFFFAOYSA-N
XLogP1.95
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 10933308
3-(Difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
CID 18931522
sodium 4-methyl-5-trifluoromethyl-4H-1,2,4-triazole-3-sulphonate
CID 23720353
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
CID 23720354
5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213808
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213809
4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213813
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311339
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 103311343

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride (CID 103311342) is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride is Cn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is RCVSFVXCQIZVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF6N3O2S/c1-16-3(14-15-4(16)19(7,17)18)2(5(8,9)10)6(11,12)13/h2H,1H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 331.63 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103311342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).