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

C20H26N4O2 — CID 53192225

IUPAC1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-26-17-9-4-14(5-10-17)6-11-18(25)24-12-2-3-16(13-24)20-21-19(22-23-20)15-7-8-15/h4-5,9-10,15-16H,2-3,6-8,11-13H2,1H3,(H,21,22,23)
InChIKeyALSFBMKBUKCXCC-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds6

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

1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 53192225) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID53192225
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-26-17-9-4-14(5-10-17)6-11-18(25)24-12-2-3-16(13-24)20-21-19(22-23-20)15-7-8-15/h4-5,9-10,15-16H,2-3,6-8,11-13H2,1H3,(H,21,22,23)
InChIKeyALSFBMKBUKCXCC-UHFFFAOYSA-N
XLogP3.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 53192421
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 53192225) is 1-[3-(5-cyclopropyl-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-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)cc1.
What is the InChIKey of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is ALSFBMKBUKCXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-26-17-9-4-14(5-10-17)6-11-18(25)24-12-2-3-16(13-24)20-21-19(22-23-20)15-7-8-15/h4-5,9-10,15-16H,2-3,6-8,11-13H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 53192225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).