4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C20H27FN4O3S — CID 72717143

IUPAC4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H27FN4O3S/c1-3-24-19(22-25(20(24)27)12-13-28-2)15-8-10-23(11-9-15)18(26)14-29-17-6-4-16(21)5-7-17/h4-7,15H,3,8-14H2,1-2H3
InChIKeyPOKXECWJESGRKN-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.35
Rot. Bonds8

About 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one

4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 72717143) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID72717143
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H27FN4O3S/c1-3-24-19(22-25(20(24)27)12-13-28-2)15-8-10-23(11-9-15)18(26)14-29-17-6-4-16(21)5-7-17/h4-7,15H,3,8-14H2,1-2H3
InChIKeyPOKXECWJESGRKN-UHFFFAOYSA-N
XLogP2.35
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 72717143) is 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is POKXECWJESGRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-3-24-19(22-25(20(24)27)12-13-28-2)15-8-10-23(11-9-15)18(26)14-29-17-6-4-16(21)5-7-17/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 422.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 72717143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).