3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole

C17H16FN3O2S — CID 40623222

IUPAC3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(F)cc1CSc1nncn1-c1ccccc1OC
InChIInChI=1S/C17H16FN3O2S/c1-22-15-8-7-13(18)9-12(15)10-24-17-20-19-11-21(17)14-5-3-4-6-16(14)23-2/h3-9,11H,10H2,1-2H3
InChIKeyKOPJPUUDKJUYEQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.72
Rot. Bonds6

About 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole

3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 40623222) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID40623222
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(F)cc1CSc1nncn1-c1ccccc1OC
InChIInChI=1S/C17H16FN3O2S/c1-22-15-8-7-13(18)9-12(15)10-24-17-20-19-11-21(17)14-5-3-4-6-16(14)23-2/h3-9,11H,10H2,1-2H3
InChIKeyKOPJPUUDKJUYEQ-UHFFFAOYSA-N
XLogP3.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 18209033
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
CID 9321160
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4814586
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
2-(2-chlorophenyl)-4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 4823510
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804929
1-(4-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 166203906
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 7871725

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole (CID 40623222) is 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole is COc1ccc(F)cc1CSc1nncn1-c1ccccc1OC.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is KOPJPUUDKJUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-22-15-8-7-13(18)9-12(15)10-24-17-20-19-11-21(17)14-5-3-4-6-16(14)23-2/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 345.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 40623222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).