1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride

C20H37ClN6 — CID 76683985

IUPAC1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride
SMILESCl.c1c(NCCN2CCN(C3CCCCC3)CC2)nnn1C1CCCCC1
InChIInChI=1S/C20H36N6.ClH/c1-3-7-18(8-4-1)25-15-13-24(14-16-25)12-11-21-20-17-26(23-22-20)19-9-5-2-6-10-19;/h17-19,21H,1-16H2;1H
InChIKeyCMJJPFHIAAQJEO-UHFFFAOYSA-N
MW397.01 g/mol
LogP3.57
Rot. Bonds6

About 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride

1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride (PubChem CID 76683985) has the molecular formula C20H37ClN6 and a molecular weight of 397.01 g/mol. Its IUPAC name is 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride
PubChem CID76683985
Molecular FormulaC20H37ClN6
Molecular Weight397.01 g/mol
Exact Mass396.28
IUPAC Name1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride
SMILESCl.c1c(NCCN2CCN(C3CCCCC3)CC2)nnn1C1CCCCC1
InChIInChI=1S/C20H36N6.ClH/c1-3-7-18(8-4-1)25-15-13-24(14-16-25)12-11-21-20-17-26(23-22-20)19-9-5-2-6-10-19;/h17-19,21H,1-16H2;1H
InChIKeyCMJJPFHIAAQJEO-UHFFFAOYSA-N
XLogP3.57
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.01
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride?
The IUPAC name of 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride (CID 76683985) is 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride?
The canonical SMILES for 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride is Cl.c1c(NCCN2CCN(C3CCCCC3)CC2)nnn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride?
The InChIKey is CMJJPFHIAAQJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.ClH/c1-3-7-18(8-4-1)25-15-13-24(14-16-25)12-11-21-20-17-26(23-22-20)19-9-5-2-6-10-19;/h17-19,21H,1-16H2;1H.
What are the key properties of 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride?
1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride has a molecular weight of 397.01 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]triazol-4-amine;hydrochloride is sourced from PubChem (CID 76683985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).