2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C18H30N6O — CID 86789278

IUPAC2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(Cc2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C18H30N6O/c1-14(18(25)24-7-3-2-4-8-24)23-11-9-22(10-12-23)13-16-19-17(21-20-16)15-5-6-15/h14-15H,2-13H2,1H3,(H,19,20,21)
InChIKeyBWFHYDGJGNSKEW-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.20
Rot. Bonds5

About 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 86789278) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID86789278
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N1CCN(Cc2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C18H30N6O/c1-14(18(25)24-7-3-2-4-8-24)23-11-9-22(10-12-23)13-16-19-17(21-20-16)15-5-6-15/h14-15H,2-13H2,1H3,(H,19,20,21)
InChIKeyBWFHYDGJGNSKEW-UHFFFAOYSA-N
XLogP1.20
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 86789278) is 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)N1CCN(Cc2nc(C3CC3)n[nH]2)CC1.
What is the InChIKey of 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is BWFHYDGJGNSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-14(18(25)24-7-3-2-4-8-24)23-11-9-22(10-12-23)13-16-19-17(21-20-16)15-5-6-15/h14-15H,2-13H2,1H3,(H,19,20,21).
What are the key properties of 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 346.48 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 86789278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).