N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide

C9H13F3N4O2S — CID 146095484

IUPACN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C9H13F3N4O2S/c10-9(11,12)3-4-19(17,18)13-5-7-14-8(16-15-7)6-1-2-6/h6,13H,1-5H2,(H,14,15,16)
InChIKeyFJJSBQXRNOFRBI-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.05
Rot. Bonds6

About N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 146095484) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID146095484
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C9H13F3N4O2S/c10-9(11,12)3-4-19(17,18)13-5-7-14-8(16-15-7)6-1-2-6/h6,13H,1-5H2,(H,14,15,16)
InChIKeyFJJSBQXRNOFRBI-UHFFFAOYSA-N
XLogP1.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 146095484) is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NCc1nc(C2CC2)n[nH]1.
What is the InChIKey of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is FJJSBQXRNOFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c10-9(11,12)3-4-19(17,18)13-5-7-14-8(16-15-7)6-1-2-6/h6,13H,1-5H2,(H,14,15,16).
What are the key properties of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 298.29 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 146095484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).