1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide

C4H6F2N4O3S — CID 83102209

IUPAC1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C4H6F2N4O3S/c1-13-4-7-3(8-9-4)10-14(11,12)2(5)6/h2H,1H3,(H2,7,8,9,10)
InChIKeyLPCZYHXNNRKBFI-UHFFFAOYSA-N
MW228.18 g/mol
LogP-0.22
Rot. Bonds4

About 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide

1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide (PubChem CID 83102209) has the molecular formula C4H6F2N4O3S and a molecular weight of 228.18 g/mol. Its IUPAC name is 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
PubChem CID83102209
Molecular FormulaC4H6F2N4O3S
Molecular Weight228.18 g/mol
Exact Mass228.01
IUPAC Name1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C4H6F2N4O3S/c1-13-4-7-3(8-9-4)10-14(11,12)2(5)6/h2H,1H3,(H2,7,8,9,10)
InChIKeyLPCZYHXNNRKBFI-UHFFFAOYSA-N
XLogP-0.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide (CID 83102209) is 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide is COc1n[nH]c(NS(=O)(=O)C(F)F)n1.
What is the InChIKey of 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The InChIKey is LPCZYHXNNRKBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2N4O3S/c1-13-4-7-3(8-9-4)10-14(11,12)2(5)6/h2H,1H3,(H2,7,8,9,10).
What are the key properties of 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide has a molecular weight of 228.18 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide is sourced from PubChem (CID 83102209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).