3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C18H24N4O2 — CID 53192379

IUPAC3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1
InChIInChI=1S/C18H24N4O2/c1-13-19-18(21-20-13)15-8-10-22(11-9-15)17(23)7-6-14-4-3-5-16(12-14)24-2/h3-5,12,15H,6-11H2,1-2H3,(H,19,20,21)
InChIKeyJHIVIPFBHUCQDT-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.46
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 53192379) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID53192379
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1
InChIInChI=1S/C18H24N4O2/c1-13-19-18(21-20-13)15-8-10-22(11-9-15)17(23)7-6-14-4-3-5-16(12-14)24-2/h3-5,12,15H,6-11H2,1-2H3,(H,19,20,21)
InChIKeyJHIVIPFBHUCQDT-UHFFFAOYSA-N
XLogP2.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 53192379) is 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is JHIVIPFBHUCQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-19-18(21-20-13)15-8-10-22(11-9-15)17(23)7-6-14-4-3-5-16(12-14)24-2/h3-5,12,15H,6-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53192379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).