1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone

C12H21N5O — CID 43783818

IUPAC1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC(C)c2nncn2C)CC1
InChIInChI=1S/C12H21N5O/c1-9(12-15-13-8-16(12)3)14-11-4-6-17(7-5-11)10(2)18/h8-9,11,14H,4-7H2,1-3H3
InChIKeySIPXCTORQQZWDV-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.48
Rot. Bonds3

About 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone

1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone (PubChem CID 43783818) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone
PubChem CID43783818
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC(C)c2nncn2C)CC1
InChIInChI=1S/C12H21N5O/c1-9(12-15-13-8-16(12)3)14-11-4-6-17(7-5-11)10(2)18/h8-9,11,14H,4-7H2,1-3H3
InChIKeySIPXCTORQQZWDV-UHFFFAOYSA-N
XLogP0.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone (CID 43783818) is 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC(C)c2nncn2C)CC1.
What is the InChIKey of 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone?
The InChIKey is SIPXCTORQQZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9(12-15-13-8-16(12)3)14-11-4-6-17(7-5-11)10(2)18/h8-9,11,14H,4-7H2,1-3H3.
What are the key properties of 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone?
1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 43783818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).