1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

C5H7F3N4O2S — CID 64529907

IUPAC1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
SMILESO=S(=O)(NCCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H7F3N4O2S/c6-5(7,8)15(13,14)11-2-1-4-9-3-10-12-4/h3,11H,1-2H2,(H,9,10,12)
InChIKeyQMAXBMRVVCQRKE-UHFFFAOYSA-N
MW244.20 g/mol
LogP-0.21
Rot. Bonds4

About 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide (PubChem CID 64529907) has the molecular formula C5H7F3N4O2S and a molecular weight of 244.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
PubChem CID64529907
Molecular FormulaC5H7F3N4O2S
Molecular Weight244.20 g/mol
Exact Mass244.02
IUPAC Name1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
SMILESO=S(=O)(NCCc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H7F3N4O2S/c6-5(7,8)15(13,14)11-2-1-4-9-3-10-12-4/h3,11H,1-2H2,(H,9,10,12)
InChIKeyQMAXBMRVVCQRKE-UHFFFAOYSA-N
XLogP-0.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide (CID 64529907) is 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide is O=S(=O)(NCCc1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
The InChIKey is QMAXBMRVVCQRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4O2S/c6-5(7,8)15(13,14)11-2-1-4-9-3-10-12-4/h3,11H,1-2H2,(H,9,10,12).
What are the key properties of 1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide has a molecular weight of 244.20 g/mol, XLogP of -0.21, 4 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-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 64529907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).