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

C19H23FN4O2S — CID 73167680

IUPAC4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C19H23FN4O2S/c1-22-19(26)24(15-4-5-15)18(21-22)13-8-10-23(11-9-13)17(25)12-27-16-6-2-14(20)3-7-16/h2-3,6-7,13,15H,4-5,8-12H2,1H3
InChIKeyNKPHTEXRRPEULD-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.55
Rot. Bonds5

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

4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 73167680) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID73167680
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C19H23FN4O2S/c1-22-19(26)24(15-4-5-15)18(21-22)13-8-10-23(11-9-13)17(25)12-27-16-6-2-14(20)3-7-16/h2-3,6-7,13,15H,4-5,8-12H2,1H3
InChIKeyNKPHTEXRRPEULD-UHFFFAOYSA-N
XLogP2.55
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 73167680) is 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is NKPHTEXRRPEULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-22-19(26)24(15-4-5-15)18(21-22)13-8-10-23(11-9-13)17(25)12-27-16-6-2-14(20)3-7-16/h2-3,6-7,13,15H,4-5,8-12H2,1H3.
What are the key properties of 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 390.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 73167680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).