1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one

C21H25N5O — CID 166238653

IUPAC1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one
SMILESCC(C(=O)N1CCC(c2n[nH]c(CN)n2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C21H25N5O/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)21(27)26-10-8-16(9-11-26)20-23-19(13-22)24-25-20/h2-7,12,14,16H,8-11,13,22H2,1H3,(H,23,24,25)
InChIKeyQVSKUNIZXKKTDT-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one

1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one (PubChem CID 166238653) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one
PubChem CID166238653
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one
SMILESCC(C(=O)N1CCC(c2n[nH]c(CN)n2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C21H25N5O/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)21(27)26-10-8-16(9-11-26)20-23-19(13-22)24-25-20/h2-7,12,14,16H,8-11,13,22H2,1H3,(H,23,24,25)
InChIKeyQVSKUNIZXKKTDT-UHFFFAOYSA-N
XLogP2.93
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one (CID 166238653) is 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one is CC(C(=O)N1CCC(c2n[nH]c(CN)n2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one?
The InChIKey is QVSKUNIZXKKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)21(27)26-10-8-16(9-11-26)20-23-19(13-22)24-25-20/h2-7,12,14,16H,8-11,13,22H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one?
1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one has a molecular weight of 363.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 166238653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).