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

C21H27FN4O3S — CID 121115852

IUPAC4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)CSc3ccc(F)cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H27FN4O3S/c1-29-12-11-25-21(28)26(17-6-7-17)20(23-25)15-3-2-10-24(13-15)19(27)14-30-18-8-4-16(22)5-9-18/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3
InChIKeyLACOMNFIUZWHRT-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.66
Rot. Bonds8

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

4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115852) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115852
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)CSc3ccc(F)cc3)C2)n(C2CC2)c1=O
InChIInChI=1S/C21H27FN4O3S/c1-29-12-11-25-21(28)26(17-6-7-17)20(23-25)15-3-2-10-24(13-15)19(27)14-30-18-8-4-16(22)5-9-18/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3
InChIKeyLACOMNFIUZWHRT-UHFFFAOYSA-N
XLogP2.66
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115852) is 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)CSc3ccc(F)cc3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is LACOMNFIUZWHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-29-12-11-25-21(28)26(17-6-7-17)20(23-25)15-3-2-10-24(13-15)19(27)14-30-18-8-4-16(22)5-9-18/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3.
What are the key properties of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 434.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).