4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

C19H18FN3O2S — CID 17437950

IUPAC4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2cc(F)cc3c2OCOC3)c(C)c1
InChIInChI=1S/C19H18FN3O2S/c1-12-3-4-17(13(2)5-12)23-10-21-22-19(23)26-9-15-7-16(20)6-14-8-24-11-25-18(14)15/h3-7,10H,8-9,11H2,1-2H3
InChIKeyFNZSRSZMKSITNR-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.18
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17437950) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID17437950
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2cc(F)cc3c2OCOC3)c(C)c1
InChIInChI=1S/C19H18FN3O2S/c1-12-3-4-17(13(2)5-12)23-10-21-22-19(23)26-9-15-7-16(20)6-14-8-24-11-25-18(14)15/h3-7,10H,8-9,11H2,1-2H3
InChIKeyFNZSRSZMKSITNR-UHFFFAOYSA-N
XLogP4.18
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (CID 17437950) is 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(-n2cnnc2SCc2cc(F)cc3c2OCOC3)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is FNZSRSZMKSITNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-12-3-4-17(13(2)5-12)23-10-21-22-19(23)26-9-15-7-16(20)6-14-8-24-11-25-18(14)15/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 371.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17437950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).