3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole

C18H15F2N3S — CID 3892653

IUPAC3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(F)cccc2F)nnc1-c1ccccc1
InChIInChI=1S/C18H15F2N3S/c1-2-11-23-17(13-7-4-3-5-8-13)21-22-18(23)24-12-14-15(19)9-6-10-16(14)20/h2-10H,1,11-12H2
InChIKeyLKGNNGXJOAEHGW-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.70
Rot. Bonds6

About 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole

3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 3892653) has the molecular formula C18H15F2N3S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID3892653
Molecular FormulaC18H15F2N3S
Molecular Weight343.40 g/mol
Exact Mass343.10
IUPAC Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(F)cccc2F)nnc1-c1ccccc1
InChIInChI=1S/C18H15F2N3S/c1-2-11-23-17(13-7-4-3-5-8-13)21-22-18(23)24-12-14-15(19)9-6-10-16(14)20/h2-10H,1,11-12H2
InChIKeyLKGNNGXJOAEHGW-UHFFFAOYSA-N
XLogP4.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642293
3-[(2,3-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201943
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 37056227
2-methyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 84601921
N-[(2-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8846778
1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7168775
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7126762

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole (CID 3892653) is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2c(F)cccc2F)nnc1-c1ccccc1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is LKGNNGXJOAEHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3S/c1-2-11-23-17(13-7-4-3-5-8-13)21-22-18(23)24-12-14-15(19)9-6-10-16(14)20/h2-10H,1,11-12H2.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole?
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 343.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 3892653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).