1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide

C5H8F2N4O2S — CID 64519568

IUPAC1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)C(F)F
InChIInChI=1S/C5H8F2N4O2S/c1-11(14(12,13)5(6)7)2-4-8-3-9-10-4/h3,5H,2H2,1H3,(H,8,9,10)
InChIKeyMMLVULHOMJUCNS-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.21
Rot. Bonds4

About 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide

1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (PubChem CID 64519568) has the molecular formula C5H8F2N4O2S and a molecular weight of 226.21 g/mol. Its IUPAC name is 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
PubChem CID64519568
Molecular FormulaC5H8F2N4O2S
Molecular Weight226.21 g/mol
Exact Mass226.03
IUPAC Name1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)C(F)F
InChIInChI=1S/C5H8F2N4O2S/c1-11(14(12,13)5(6)7)2-4-8-3-9-10-4/h3,5H,2H2,1H3,(H,8,9,10)
InChIKeyMMLVULHOMJUCNS-UHFFFAOYSA-N
XLogP-0.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (CID 64519568) is 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The InChIKey is MMLVULHOMJUCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N4O2S/c1-11(14(12,13)5(6)7)2-4-8-3-9-10-4/h3,5H,2H2,1H3,(H,8,9,10).
What are the key properties of 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide has a molecular weight of 226.21 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is sourced from PubChem (CID 64519568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).