3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

C19H18FN3O3S — CID 27265055

IUPAC3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCc2cc(F)cc3c2OCOC3)n1C
InChIInChI=1S/C19H18FN3O3S/c1-23-18(15-5-3-4-6-16(15)24-2)21-22-19(23)27-10-13-8-14(20)7-12-9-25-11-26-17(12)13/h3-8H,9-11H2,1-2H3
InChIKeyKKIVEVXHVPZRPV-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.79
Rot. Bonds5

About 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 27265055) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID27265055
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCc2cc(F)cc3c2OCOC3)n1C
InChIInChI=1S/C19H18FN3O3S/c1-23-18(15-5-3-4-6-16(15)24-2)21-22-19(23)27-10-13-8-14(20)7-12-9-25-11-26-17(12)13/h3-8H,9-11H2,1-2H3
InChIKeyKKIVEVXHVPZRPV-UHFFFAOYSA-N
XLogP3.79
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 24521404
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 9381598
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 18099857
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
CID 9380441
3-[4-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792
1-(2,4-dimethylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 26297819
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 27265055) is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccccc1-c1nnc(SCc2cc(F)cc3c2OCOC3)n1C.
What is the InChIKey of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is KKIVEVXHVPZRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-23-18(15-5-3-4-6-16(15)24-2)21-22-19(23)27-10-13-8-14(20)7-12-9-25-11-26-17(12)13/h3-8H,9-11H2,1-2H3.
What are the key properties of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 387.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 27265055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).