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

C19H17F2N3OS — CID 7126917

IUPAC3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2F)nnc1-c1ccccc1OC
InChIInChI=1S/C19H17F2N3OS/c1-3-10-24-18(15-6-4-5-7-17(15)25-2)22-23-19(24)26-12-13-8-9-14(20)11-16(13)21/h3-9,11H,1,10,12H2,2H3
InChIKeyXQTKXIXOQAVHMV-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.71
Rot. Bonds7

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

3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 7126917) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID7126917
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2F)nnc1-c1ccccc1OC
InChIInChI=1S/C19H17F2N3OS/c1-3-10-24-18(15-6-4-5-7-17(15)25-2)22-23-19(24)26-12-13-8-9-14(20)11-16(13)21/h3-9,11H,1,10,12H2,2H3
InChIKeyXQTKXIXOQAVHMV-UHFFFAOYSA-N
XLogP4.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole (CID 7126917) is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(F)cc2F)nnc1-c1ccccc1OC.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is XQTKXIXOQAVHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-3-10-24-18(15-6-4-5-7-17(15)25-2)22-23-19(24)26-12-13-8-9-14(20)11-16(13)21/h3-9,11H,1,10,12H2,2H3.
What are the key properties of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 373.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 7126917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).