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

C19H31N7 — CID 72887253

IUPAC1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C19H31N7/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-19(24)16-6-12-26(13-7-16)14-17-20-8-9-21-17/h8-9,16H,2-7,10-15H2,1H3,(H,20,21)
InChIKeyFDFRZIXGXYLWGW-UHFFFAOYSA-N
MW357.51 g/mol
LogP2.29
Rot. Bonds5

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

1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 72887253) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID72887253
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC Name1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C19H31N7/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-19(24)16-6-12-26(13-7-16)14-17-20-8-9-21-17/h8-9,16H,2-7,10-15H2,1H3,(H,20,21)
InChIKeyFDFRZIXGXYLWGW-UHFFFAOYSA-N
XLogP2.29
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70721798
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740331
2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
CID 72882624
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
1-[[5-[1-(cyclobutylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70739194
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70729768
2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
CID 70786811
1-[[4-methyl-5-[(3S)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 95861036
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane (CID 72887253) is 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane is Cn1c(CN2CCCCCC2)nnc1C1CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is FDFRZIXGXYLWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-19(24)16-6-12-26(13-7-16)14-17-20-8-9-21-17/h8-9,16H,2-7,10-15H2,1H3,(H,20,21).
What are the key properties of 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 357.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 72887253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).