1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H14FN3O3S — CID 18145270

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nncn1Cc1ccco1
InChIInChI=1S/C16H14FN3O3S/c1-22-15-5-4-11(17)7-13(15)14(21)9-24-16-19-18-10-20(16)8-12-3-2-6-23-12/h2-7,10H,8-9H2,1H3
InChIKeyITAJQEVGHPHZLA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.04
Rot. Bonds7

About 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18145270) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID18145270
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nncn1Cc1ccco1
InChIInChI=1S/C16H14FN3O3S/c1-22-15-5-4-11(17)7-13(15)14(21)9-24-16-19-18-10-20(16)8-12-3-2-6-23-12/h2-7,10H,8-9H2,1H3
InChIKeyITAJQEVGHPHZLA-UHFFFAOYSA-N
XLogP3.04
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18145270) is 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(F)cc1C(=O)CSc1nncn1Cc1ccco1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ITAJQEVGHPHZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-22-15-5-4-11(17)7-13(15)14(21)9-24-16-19-18-10-20(16)8-12-3-2-6-23-12/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 347.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18145270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).