2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone

C23H21FN4O3S — CID 17471944

IUPAC2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)oc2ccccc12
InChIInChI=1S/C23H21FN4O3S/c1-15-18-7-2-3-8-20(18)31-21(15)19(29)14-32-23-26-25-22(27-9-11-30-12-10-27)28(23)17-6-4-5-16(24)13-17/h2-8,13H,9-12,14H2,1H3
InChIKeyMNGNNFZKISPWAA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.27
Rot. Bonds6

About 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone (PubChem CID 17471944) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
PubChem CID17471944
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
SMILESCc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)oc2ccccc12
InChIInChI=1S/C23H21FN4O3S/c1-15-18-7-2-3-8-20(18)31-21(15)19(29)14-32-23-26-25-22(27-9-11-30-12-10-27)28(23)17-6-4-5-16(24)13-17/h2-8,13H,9-12,14H2,1H3
InChIKeyMNGNNFZKISPWAA-UHFFFAOYSA-N
XLogP4.27
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone (CID 17471944) is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone is Cc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)oc2ccccc12.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone?
The InChIKey is MNGNNFZKISPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-15-18-7-2-3-8-20(18)31-21(15)19(29)14-32-23-26-25-22(27-9-11-30-12-10-27)28(23)17-6-4-5-16(24)13-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone?
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone has a molecular weight of 452.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 17471944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).