1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane

C21H32N6 — CID 72884249

IUPAC1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H32N6/c1-25-20(17-26-12-4-2-3-5-13-26)23-24-21(25)19-8-14-27(15-9-19)16-18-6-10-22-11-7-18/h6-7,10-11,19H,2-5,8-9,12-17H2,1H3
InChIKeyJPEHCBBPUXYLEA-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.97
Rot. Bonds5

About 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane

1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 72884249) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID72884249
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H32N6/c1-25-20(17-26-12-4-2-3-5-13-26)23-24-21(25)19-8-14-27(15-9-19)16-18-6-10-22-11-7-18/h6-7,10-11,19H,2-5,8-9,12-17H2,1H3
InChIKeyJPEHCBBPUXYLEA-UHFFFAOYSA-N
XLogP2.97
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane with MolForge

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Related Compounds

1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740331
4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72934485
1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
CID 72887253
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
4-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95874854
2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
CID 72882624
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770
3-methyl-6-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridazine
CID 70767796
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70721798

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane (CID 72884249) is 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane is Cn1c(CN2CCCCCC2)nnc1C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is JPEHCBBPUXYLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-25-20(17-26-12-4-2-3-5-13-26)23-24-21(25)19-8-14-27(15-9-19)16-18-6-10-22-11-7-18/h6-7,10-11,19H,2-5,8-9,12-17H2,1H3.
What are the key properties of 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane?
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 368.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 72884249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).