2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride

C8H14Cl2N4 — CID 141119209

IUPAC2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
SMILESC(=C1CCCCN1)c1ncn[nH]1.Cl.Cl
InChIInChI=1S/C8H12N4.2ClH/c1-2-4-9-7(3-1)5-8-10-6-11-12-8;;/h5-6,9H,1-4H2,(H,10,11,12);2*1H
InChIKeyKBGIPHYVVCQYDV-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.76
Rot. Bonds1

About 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride

2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride (PubChem CID 141119209) has the molecular formula C8H14Cl2N4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
PubChem CID141119209
Molecular FormulaC8H14Cl2N4
Molecular Weight237.13 g/mol
Exact Mass236.06
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
SMILESC(=C1CCCCN1)c1ncn[nH]1.Cl.Cl
InChIInChI=1S/C8H12N4.2ClH/c1-2-4-9-7(3-1)5-8-10-6-11-12-8;;/h5-6,9H,1-4H2,(H,10,11,12);2*1H
InChIKeyKBGIPHYVVCQYDV-UHFFFAOYSA-N
XLogP1.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
CID 141119213
2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine
CID 141119210
3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine
CID 141119214

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride (CID 141119209) is 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride is C(=C1CCCCN1)c1ncn[nH]1.Cl.Cl.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
The InChIKey is KBGIPHYVVCQYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.2ClH/c1-2-4-9-7(3-1)5-8-10-6-11-12-8;;/h5-6,9H,1-4H2,(H,10,11,12);2*1H.
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride has a molecular weight of 237.13 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride is sourced from PubChem (CID 141119209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).