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

C17H22N4O2S — CID 73167671

IUPAC4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cc3cccs3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C17H22N4O2S/c1-19-17(23)21(13-4-5-13)16(18-19)12-6-8-20(9-7-12)15(22)11-14-3-2-10-24-14/h2-3,10,12-13H,4-9,11H2,1H3
InChIKeyGJIIUWXGPOTRMJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.93
Rot. Bonds4

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

4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 73167671) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID73167671
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cc3cccs3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C17H22N4O2S/c1-19-17(23)21(13-4-5-13)16(18-19)12-6-8-20(9-7-12)15(22)11-14-3-2-10-24-14/h2-3,10,12-13H,4-9,11H2,1H3
InChIKeyGJIIUWXGPOTRMJ-UHFFFAOYSA-N
XLogP1.93
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 73167671) is 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)Cc3cccs3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is GJIIUWXGPOTRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-19-17(23)21(13-4-5-13)16(18-19)12-6-8-20(9-7-12)15(22)11-14-3-2-10-24-14/h2-3,10,12-13H,4-9,11H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 346.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 73167671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).