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

C8H16Cl2N4 — CID 146155144

IUPAC3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride
SMILESCC1(c2ncn[nH]2)CCCNC1.Cl.Cl
InChIInChI=1S/C8H14N4.2ClH/c1-8(3-2-4-9-5-8)7-10-6-11-12-7;;/h6,9H,2-5H2,1H3,(H,10,11,12);2*1H
InChIKeyZGWXXXMKVNJLHU-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.29
Rot. Bonds1

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

3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride (PubChem CID 146155144) has the molecular formula C8H16Cl2N4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride.

Molecular Properties

Compound Name3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride
PubChem CID146155144
Molecular FormulaC8H16Cl2N4
Molecular Weight239.15 g/mol
Exact Mass238.08
IUPAC Name3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride
SMILESCC1(c2ncn[nH]2)CCCNC1.Cl.Cl
InChIInChI=1S/C8H14N4.2ClH/c1-8(3-2-4-9-5-8)7-10-6-11-12-7;;/h6,9H,2-5H2,1H3,(H,10,11,12);2*1H
InChIKeyZGWXXXMKVNJLHU-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride?
The IUPAC name of 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride (CID 146155144) is 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride.
What is the SMILES notation for 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride?
The canonical SMILES for 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride is CC1(c2ncn[nH]2)CCCNC1.Cl.Cl.
What is the InChIKey of 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride?
The InChIKey is ZGWXXXMKVNJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.2ClH/c1-8(3-2-4-9-5-8)7-10-6-11-12-7;;/h6,9H,2-5H2,1H3,(H,10,11,12);2*1H.
What are the key properties of 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride?
3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride has a molecular weight of 239.15 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride is sourced from PubChem (CID 146155144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).