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

C18H16FN3O3S — CID 18099857

IUPAC3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-n2cnnc2SCc2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C18H16FN3O3S/c1-23-16-4-2-3-15(7-16)22-10-20-21-18(22)26-9-13-6-14(19)5-12-8-24-11-25-17(12)13/h2-7,10H,8-9,11H2,1H3
InChIKeyBVBHGGQLMOLBJC-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.57
Rot. Bonds5

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

3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole (PubChem CID 18099857) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
PubChem CID18099857
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-n2cnnc2SCc2cc(F)cc3c2OCOC3)c1
InChIInChI=1S/C18H16FN3O3S/c1-23-16-4-2-3-15(7-16)22-10-20-21-18(22)26-9-13-6-14(19)5-12-8-24-11-25-17(12)13/h2-7,10H,8-9,11H2,1H3
InChIKeyBVBHGGQLMOLBJC-UHFFFAOYSA-N
XLogP3.57
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55663155
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 7902740
3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 24521404
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 17456633
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
CID 9380441
1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 9381535
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 9381598
2-(3-methoxyphenyl)-4-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7903148
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-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759730

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole (CID 18099857) is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole is COc1cccc(-n2cnnc2SCc2cc(F)cc3c2OCOC3)c1.
What is the InChIKey of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
The InChIKey is BVBHGGQLMOLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-23-16-4-2-3-15(7-16)22-10-20-21-18(22)26-9-13-6-14(19)5-12-8-24-11-25-17(12)13/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole has a molecular weight of 373.41 g/mol, XLogP of 3.57, 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]-4-(3-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 18099857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).