1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane

C19H31N7 — CID 29180802

IUPAC1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane
SMILESCc1[nH]cnc1CN1CCC(n2cc(CN3CCCCCC3)nn2)CC1
InChIInChI=1S/C19H31N7/c1-16-19(21-15-20-16)14-25-10-6-18(7-11-25)26-13-17(22-23-26)12-24-8-4-2-3-5-9-24/h13,15,18H,2-12,14H2,1H3,(H,20,21)
InChIKeyRTFKDKLBVSBXDR-UHFFFAOYSA-N
MW357.51 g/mol
LogP2.52
Rot. Bonds5

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

1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane (PubChem CID 29180802) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane
PubChem CID29180802
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC Name1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane
SMILESCc1[nH]cnc1CN1CCC(n2cc(CN3CCCCCC3)nn2)CC1
InChIInChI=1S/C19H31N7/c1-16-19(21-15-20-16)14-25-10-6-18(7-11-25)26-13-17(22-23-26)12-24-8-4-2-3-5-9-24/h13,15,18H,2-12,14H2,1H3,(H,20,21)
InChIKeyRTFKDKLBVSBXDR-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane?
The IUPAC name of 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane (CID 29180802) is 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane?
The canonical SMILES for 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane is Cc1[nH]cnc1CN1CCC(n2cc(CN3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane?
The InChIKey is RTFKDKLBVSBXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-16-19(21-15-20-16)14-25-10-6-18(7-11-25)26-13-17(22-23-26)12-24-8-4-2-3-5-9-24/h13,15,18H,2-12,14H2,1H3,(H,20,21).
What are the key properties of 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane?
1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane has a molecular weight of 357.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane is sourced from PubChem (CID 29180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).