5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride

C3H2ClF2N3O2S — CID 58361919

IUPAC5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(C(F)F)n1
InChIInChI=1S/C3H2ClF2N3O2S/c4-12(10,11)3-7-2(1(5)6)8-9-3/h1H,(H,7,8,9)
InChIKeyXGYDQZDZBUSMKC-UHFFFAOYSA-N
MW217.58 g/mol
LogP0.67
Rot. Bonds2

About 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride

5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 58361919) has the molecular formula C3H2ClF2N3O2S and a molecular weight of 217.58 g/mol. Its IUPAC name is 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID58361919
Molecular FormulaC3H2ClF2N3O2S
Molecular Weight217.58 g/mol
Exact Mass216.95
IUPAC Name5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(C(F)F)n1
InChIInChI=1S/C3H2ClF2N3O2S/c4-12(10,11)3-7-2(1(5)6)8-9-3/h1H,(H,7,8,9)
InChIKeyXGYDQZDZBUSMKC-UHFFFAOYSA-N
XLogP0.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.58
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride (CID 58361919) is 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1n[nH]c(C(F)F)n1.
What is the InChIKey of 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XGYDQZDZBUSMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClF2N3O2S/c4-12(10,11)3-7-2(1(5)6)8-9-3/h1H,(H,7,8,9).
What are the key properties of 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 217.58 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 58361919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).