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

C22H17FN4O2S — CID 53492677

IUPAC[5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2cccnc2)nc1SCc1ccc(F)cc1
InChIInChI=1S/C22H17FN4O2S/c1-29-19-7-3-2-6-18(19)21(28)27-22(30-14-15-8-10-17(23)11-9-15)25-20(26-27)16-5-4-12-24-13-16/h2-13H,14H2,1H3
InChIKeyQSXJROHZJFBGNA-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.47
Rot. Bonds6

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

[5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 53492677) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID53492677
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name[5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2cccnc2)nc1SCc1ccc(F)cc1
InChIInChI=1S/C22H17FN4O2S/c1-29-19-7-3-2-6-18(19)21(28)27-22(30-14-15-8-10-17(23)11-9-15)25-20(26-27)16-5-4-12-24-13-16/h2-13H,14H2,1H3
InChIKeyQSXJROHZJFBGNA-UHFFFAOYSA-N
XLogP4.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 53492677) is [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1SCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is QSXJROHZJFBGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-29-19-7-3-2-6-18(19)21(28)27-22(30-14-15-8-10-17(23)11-9-15)25-20(26-27)16-5-4-12-24-13-16/h2-13H,14H2,1H3.
What are the key properties of [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 420.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 53492677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).