2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

C22H17FN4O2S — CID 11742874

IUPAC2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2F)cc1
InChIInChI=1S/C22H17FN4O2S/c1-29-17-8-6-15(7-9-17)20(28)14-30-22-26-25-21(16-10-12-24-13-11-16)27(22)19-5-3-2-4-18(19)23/h2-13H,14H2,1H3
InChIKeyAKLXTWHJSRXQBR-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.45
Rot. Bonds7

About 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 11742874) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID11742874
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2F)cc1
InChIInChI=1S/C22H17FN4O2S/c1-29-17-8-6-15(7-9-17)20(28)14-30-22-26-25-21(16-10-12-24-13-11-16)27(22)19-5-3-2-4-18(19)23/h2-13H,14H2,1H3
InChIKeyAKLXTWHJSRXQBR-UHFFFAOYSA-N
XLogP4.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 11742874) is 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is AKLXTWHJSRXQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-29-17-8-6-15(7-9-17)20(28)14-30-22-26-25-21(16-10-12-24-13-11-16)27(22)19-5-3-2-4-18(19)23/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 420.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 11742874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).