1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone

C19H24N4O2 — CID 53192448

IUPAC1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1
InChIInChI=1S/C19H24N4O2/c1-13-2-6-16(7-3-13)25-12-17(24)23-10-8-15(9-11-23)19-20-18(21-22-19)14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,20,21,22)
InChIKeyDEVDRJSRNNQQOJ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 53192448) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID53192448
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1
InChIInChI=1S/C19H24N4O2/c1-13-2-6-16(7-3-13)25-12-17(24)23-10-8-15(9-11-23)19-20-18(21-22-19)14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,20,21,22)
InChIKeyDEVDRJSRNNQQOJ-UHFFFAOYSA-N
XLogP2.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 53192448) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is DEVDRJSRNNQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-2-6-16(7-3-13)25-12-17(24)23-10-8-15(9-11-23)19-20-18(21-22-19)14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 340.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 53192448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).