1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H28N8O — CID 70719842

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCN(C)Cc1nnc(C2CCN(C(=O)CCCn3cncn3)CC2)n1C
InChIInChI=1S/C17H28N8O/c1-22(2)11-15-20-21-17(23(15)3)14-6-9-24(10-7-14)16(26)5-4-8-25-13-18-12-19-25/h12-14H,4-11H2,1-3H3
InChIKeyYQCVPFKCUXKYOL-UHFFFAOYSA-N
MW360.47 g/mol
LogP0.65
Rot. Bonds7

About 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 70719842) has the molecular formula C17H28N8O and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID70719842
Molecular FormulaC17H28N8O
Molecular Weight360.47 g/mol
Exact Mass360.24
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCN(C)Cc1nnc(C2CCN(C(=O)CCCn3cncn3)CC2)n1C
InChIInChI=1S/C17H28N8O/c1-22(2)11-15-20-21-17(23(15)3)14-6-9-24(10-7-14)16(26)5-4-8-25-13-18-12-19-25/h12-14H,4-11H2,1-3H3
InChIKeyYQCVPFKCUXKYOL-UHFFFAOYSA-N
XLogP0.65
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 71892913
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 72142813
1-[3-(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72146755
4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine
CID 72889553
1-isopropyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide
CID 72907236
7-isopropyl-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72924315
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide
CID 72927971
4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 72933217
N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide
CID 72936434
Cyclopropyl-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 91919511
Cyclopentyl-[4-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192598
4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine
CID 72845474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 70719842) is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CN(C)Cc1nnc(C2CCN(C(=O)CCCn3cncn3)CC2)n1C.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is YQCVPFKCUXKYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O/c1-22(2)11-15-20-21-17(23(15)3)14-6-9-24(10-7-14)16(26)5-4-8-25-13-18-12-19-25/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 360.47 g/mol, XLogP of 0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 70719842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).