cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride

C16H27ClN4O — CID 167927282

IUPACcyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1ncn(CCC2CCNCC2)n1)C1CCCCC1
InChIInChI=1S/C16H26N4O.ClH/c21-15(14-4-2-1-3-5-14)16-18-12-20(19-16)11-8-13-6-9-17-10-7-13;/h12-14,17H,1-11H2;1H
InChIKeyMHVIYIWIFSEEMD-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.85
Rot. Bonds5

About cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride

cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 167927282) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Namecyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID167927282
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Namecyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1ncn(CCC2CCNCC2)n1)C1CCCCC1
InChIInChI=1S/C16H26N4O.ClH/c21-15(14-4-2-1-3-5-14)16-18-12-20(19-16)11-8-13-6-9-17-10-7-13;/h12-14,17H,1-11H2;1H
InChIKeyMHVIYIWIFSEEMD-UHFFFAOYSA-N
XLogP2.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 167927282) is cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride is Cl.O=C(c1ncn(CCC2CCNCC2)n1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is MHVIYIWIFSEEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.ClH/c21-15(14-4-2-1-3-5-14)16-18-12-20(19-16)11-8-13-6-9-17-10-7-13;/h12-14,17H,1-11H2;1H.
What are the key properties of cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 167927282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).