(1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

C18H28N8 — CID 72849358

IUPAC(1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C18H28N8/c1-2-26-17(10-25-12-20-11-21-25)22-23-18(26)13-3-5-24(6-4-13)9-16-14-7-19-8-15(14)16/h11-16,19H,2-10H2,1H3/t14-,15+,16?
InChIKeyKJJMSBAAQLTUFN-XYPWUTKMSA-N
MW356.48 g/mol
LogP0.58
Rot. Bonds6

About (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 72849358) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID72849358
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name(1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C18H28N8/c1-2-26-17(10-25-12-20-11-21-25)22-23-18(26)13-3-5-24(6-4-13)9-16-14-7-19-8-15(14)16/h11-16,19H,2-10H2,1H3/t14-,15+,16?
InChIKeyKJJMSBAAQLTUFN-XYPWUTKMSA-N
XLogP0.58
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (CID 72849358) is (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is CCn1c(Cn2cncn2)nnc1C1CCN(CC2[C@H]3CNC[C@@H]23)CC1.
What is the InChIKey of (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is KJJMSBAAQLTUFN-XYPWUTKMSA-N. The full InChI is InChI=1S/C18H28N8/c1-2-26-17(10-25-12-20-11-21-25)22-23-18(26)13-3-5-24(6-4-13)9-16-14-7-19-8-15(14)16/h11-16,19H,2-10H2,1H3/t14-,15+,16?.
What are the key properties of (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 356.48 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 72849358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).