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

C19H26N4O2 — CID 53192132

IUPAC1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCCc1nc(C2CCCN(C(=O)CCc3ccc(OC)cc3)C2)n[nH]1
InChIInChI=1S/C19H26N4O2/c1-3-17-20-19(22-21-17)15-5-4-12-23(13-15)18(24)11-8-14-6-9-16(25-2)10-7-14/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,20,21,22)
InChIKeyCGUJPSOTLFJMER-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.71
Rot. Bonds6

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

1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 53192132) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID53192132
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCCc1nc(C2CCCN(C(=O)CCc3ccc(OC)cc3)C2)n[nH]1
InChIInChI=1S/C19H26N4O2/c1-3-17-20-19(22-21-17)15-5-4-12-23(13-15)18(24)11-8-14-6-9-16(25-2)10-7-14/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,20,21,22)
InChIKeyCGUJPSOTLFJMER-UHFFFAOYSA-N
XLogP2.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 32015185
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CID 51077909
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CID 51077912
CID 51077912
CID 51079866
CID 51079866
CID 51123681
CID 51123681
CID 53192371
CID 53192371
CID 53192421
CID 53192421
CID 53554023
CID 53554023
CID 53554728
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CID 53558879
CID 53558879

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 53192132) is 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is CCc1nc(C2CCCN(C(=O)CCc3ccc(OC)cc3)C2)n[nH]1.
What is the InChIKey of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is CGUJPSOTLFJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-3-17-20-19(22-21-17)15-5-4-12-23(13-15)18(24)11-8-14-6-9-16(25-2)10-7-14/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 53192132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).