3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole

C13H12F3N3O2S — CID 141341310

IUPAC3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C13H12F3N3O2S/c1-3-4-19-8-17-12(18-19)9-5-10(13(14,15)16)7-11(6-9)22(2,20)21/h3,5-8H,1,4H2,2H3
InChIKeyARTBSKGZWUVQRR-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.55
Rot. Bonds4

About 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole

3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole (PubChem CID 141341310) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole
PubChem CID141341310
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C13H12F3N3O2S/c1-3-4-19-8-17-12(18-19)9-5-10(13(14,15)16)7-11(6-9)22(2,20)21/h3,5-8H,1,4H2,2H3
InChIKeyARTBSKGZWUVQRR-UHFFFAOYSA-N
XLogP2.55
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole 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 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole (CID 141341310) is 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole is C=CCn1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole?
The InChIKey is ARTBSKGZWUVQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-3-4-19-8-17-12(18-19)9-5-10(13(14,15)16)7-11(6-9)22(2,20)21/h3,5-8H,1,4H2,2H3.
What are the key properties of 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole?
3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole has a molecular weight of 331.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 141341310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).