4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride

C8H16Cl2N4 — CID 71778949

IUPAC4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride
SMILESCl.Cl.c1ncn(CC2CCNCC2)n1
InChIInChI=1S/C8H14N4.2ClH/c1-3-9-4-2-8(1)5-12-7-10-6-11-12;;/h6-9H,1-5H2;2*1H
InChIKeyMIXWNIBAWUMXDO-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.12
Rot. Bonds2

About 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride

4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride (PubChem CID 71778949) has the molecular formula C8H16Cl2N4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride
PubChem CID71778949
Molecular FormulaC8H16Cl2N4
Molecular Weight239.15 g/mol
Exact Mass238.08
IUPAC Name4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride
SMILESCl.Cl.c1ncn(CC2CCNCC2)n1
InChIInChI=1S/C8H14N4.2ClH/c1-3-9-4-2-8(1)5-12-7-10-6-11-12;;/h6-9H,1-5H2;2*1H
InChIKeyMIXWNIBAWUMXDO-UHFFFAOYSA-N
XLogP1.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride?
The IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride (CID 71778949) is 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride.
What is the SMILES notation for 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride?
The canonical SMILES for 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride is Cl.Cl.c1ncn(CC2CCNCC2)n1.
What is the InChIKey of 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride?
The InChIKey is MIXWNIBAWUMXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.2ClH/c1-3-9-4-2-8(1)5-12-7-10-6-11-12;;/h6-9H,1-5H2;2*1H.
What are the key properties of 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride?
4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride has a molecular weight of 239.15 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-ylmethyl)piperidine;dihydrochloride is sourced from PubChem (CID 71778949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).