1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H25FN4O3S — CID 2443277

IUPAC1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C23H25FN4O3S/c1-30-18-9-10-19(21(13-18)31-2)20(29)15-32-23-26-25-22(14-27-11-3-4-12-27)28(23)17-7-5-16(24)6-8-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKeyFSKQNONERUDZMY-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.99
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2443277) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2443277
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C23H25FN4O3S/c1-30-18-9-10-19(21(13-18)31-2)20(29)15-32-23-26-25-22(14-27-11-3-4-12-27)28(23)17-7-5-16(24)6-8-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3
InChIKeyFSKQNONERUDZMY-UHFFFAOYSA-N
XLogP3.99
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2443277) is 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FSKQNONERUDZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-30-18-9-10-19(21(13-18)31-2)20(29)15-32-23-26-25-22(14-27-11-3-4-12-27)28(23)17-7-5-16(24)6-8-17/h5-10,13H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 456.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2443277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).