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

C4H5F3N4O2S — CID 60982098

IUPAC1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C4H5F3N4O2S/c5-4(6,7)14(12,13)10-1-3-8-2-9-11-3/h2,10H,1H2,(H,8,9,11)
InChIKeyPRFDPHLWNDIAHV-UHFFFAOYSA-N
MW230.17 g/mol
LogP-0.26
Rot. Bonds3

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

1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (PubChem CID 60982098) has the molecular formula C4H5F3N4O2S and a molecular weight of 230.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
PubChem CID60982098
Molecular FormulaC4H5F3N4O2S
Molecular Weight230.17 g/mol
Exact Mass230.01
IUPAC Name1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C4H5F3N4O2S/c5-4(6,7)14(12,13)10-1-3-8-2-9-11-3/h2,10H,1H2,(H,8,9,11)
InChIKeyPRFDPHLWNDIAHV-UHFFFAOYSA-N
XLogP-0.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
CID 176903826
1,1-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60981989
1,1,1-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64510939
1,1-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 64511128
1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 64512669
1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64519568
1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64529871
1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64529907
1,1-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64530110
1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531869
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 79265681
4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059570

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (CID 60982098) is 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is O=S(=O)(NCc1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The InChIKey is PRFDPHLWNDIAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O2S/c5-4(6,7)14(12,13)10-1-3-8-2-9-11-3/h2,10H,1H2,(H,8,9,11).
What are the key properties of 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide has a molecular weight of 230.17 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is sourced from PubChem (CID 60982098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).