3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C19H17F2N3S — CID 112843184

IUPAC3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1cc(F)ccc1F
InChIInChI=1S/C19H17F2N3S/c1-2-10-24-18(11-14-6-4-3-5-7-14)22-23-19(24)25-13-15-12-16(20)8-9-17(15)21/h2-9,12H,1,10-11,13H2
InChIKeyKKRMFVOPEWRCJO-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.63
Rot. Bonds7

About 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112843184) has the molecular formula C19H17F2N3S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112843184
Molecular FormulaC19H17F2N3S
Molecular Weight357.43 g/mol
Exact Mass357.11
IUPAC Name3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1cc(F)ccc1F
InChIInChI=1S/C19H17F2N3S/c1-2-10-24-18(11-14-6-4-3-5-7-14)22-23-19(24)25-13-15-12-16(20)8-9-17(15)21/h2-9,12H,1,10-11,13H2
InChIKeyKKRMFVOPEWRCJO-UHFFFAOYSA-N
XLogP4.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-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-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 112843184) is 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(Cc2ccccc2)nnc1SCc1cc(F)ccc1F.
What is the InChIKey of 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KKRMFVOPEWRCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3S/c1-2-10-24-18(11-14-6-4-3-5-7-14)22-23-19(24)25-13-15-12-16(20)8-9-17(15)21/h2-9,12H,1,10-11,13H2.
What are the key properties of 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 357.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112843184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).