2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride

C8H16Cl2N4 — CID 91662957

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride
SMILESCc1nc(C2CCCCN2)n[nH]1.Cl.Cl
InChIInChI=1S/C8H14N4.2ClH/c1-6-10-8(12-11-6)7-4-2-3-5-9-7;;/h7,9H,2-5H2,1H3,(H,10,11,12);2*1H
InChIKeyKLGXRCIKIFRJMZ-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.77
Rot. Bonds1

About 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride

2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride (PubChem CID 91662957) has the molecular formula C8H16Cl2N4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride
PubChem CID91662957
Molecular FormulaC8H16Cl2N4
Molecular Weight239.15 g/mol
Exact Mass238.08
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride
SMILESCc1nc(C2CCCCN2)n[nH]1.Cl.Cl
InChIInChI=1S/C8H14N4.2ClH/c1-6-10-8(12-11-6)7-4-2-3-5-9-7;;/h7,9H,2-5H2,1H3,(H,10,11,12);2*1H
InChIKeyKLGXRCIKIFRJMZ-UHFFFAOYSA-N
XLogP1.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride (CID 91662957) is 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride.
What is the SMILES notation for 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The canonical SMILES for 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride is Cc1nc(C2CCCCN2)n[nH]1.Cl.Cl.
What is the InChIKey of 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The InChIKey is KLGXRCIKIFRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.2ClH/c1-6-10-8(12-11-6)7-4-2-3-5-9-7;;/h7,9H,2-5H2,1H3,(H,10,11,12);2*1H.
What are the key properties of 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride has a molecular weight of 239.15 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride is sourced from PubChem (CID 91662957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).