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

C19H24N4O2 — CID 53192408

IUPAC1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1
InChIInChI=1S/C19H24N4O2/c1-25-16-4-2-3-13(11-16)12-17(24)23-9-7-15(8-10-23)19-20-18(21-22-19)14-5-6-14/h2-4,11,14-15H,5-10,12H2,1H3,(H,20,21,22)
InChIKeyPDWNJRGNMJYHAY-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.64
Rot. Bonds5

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

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 53192408) 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-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID53192408
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-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1
InChIInChI=1S/C19H24N4O2/c1-25-16-4-2-3-13(11-16)12-17(24)23-9-7-15(8-10-23)19-20-18(21-22-19)14-5-6-14/h2-4,11,14-15H,5-10,12H2,1H3,(H,20,21,22)
InChIKeyPDWNJRGNMJYHAY-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 53192408) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is PDWNJRGNMJYHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-25-16-4-2-3-13(11-16)12-17(24)23-9-7-15(8-10-23)19-20-18(21-22-19)14-5-6-14/h2-4,11,14-15H,5-10,12H2,1H3,(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-(3-methoxyphenyl)ethanone?
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 340.43 g/mol, XLogP of 2.64, 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-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 53192408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).