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

C8H14Cl2N4 — CID 141119213

IUPAC3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
SMILESC(=C1CCCNC1)c1ncn[nH]1.Cl.Cl
InChIInChI=1S/C8H12N4.2ClH/c1-2-7(5-9-3-1)4-8-10-6-11-12-8;;/h4,6,9H,1-3,5H2,(H,10,11,12);2*1H
InChIKeyRGPLGTUWTLLLJX-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.42
Rot. Bonds1

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

3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride (PubChem CID 141119213) has the molecular formula C8H14Cl2N4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
PubChem CID141119213
Molecular FormulaC8H14Cl2N4
Molecular Weight237.13 g/mol
Exact Mass236.06
IUPAC Name3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
SMILESC(=C1CCCNC1)c1ncn[nH]1.Cl.Cl
InChIInChI=1S/C8H12N4.2ClH/c1-2-7(5-9-3-1)4-8-10-6-11-12-8;;/h4,6,9H,1-3,5H2,(H,10,11,12);2*1H
InChIKeyRGPLGTUWTLLLJX-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride
CID 141119209
4-[(E,2R,3S)-4-chloro-3-methyl-5-(1H-1,2,4-triazol-5-yl)pent-4-en-2-yl]piperidine
CID 163494872
1-methyl-4-(1H-1,2,4-triazol-5-yl)-3,6-dihydro-2H-pyridine
CID 166085142
4-(1H-1,2,4-triazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 173108270
N-(cyclohex-3-en-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517797
1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine
CID 64518188
1-(3-methylbut-2-enyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
CID 64546155
4-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methylidene]piperidine
CID 79879239
4-[(2-Methyl-1,2,4-triazol-3-yl)methylidene]piperidine
CID 79879244
3-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine
CID 79879577
3-[(2-Propyl-1,2,4-triazol-3-yl)methylidene]piperidine
CID 79879669
4-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine
CID 79879970

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride (CID 141119213) is 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride is C(=C1CCCNC1)c1ncn[nH]1.Cl.Cl.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
The InChIKey is RGPLGTUWTLLLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.2ClH/c1-2-7(5-9-3-1)4-8-10-6-11-12-8;;/h4,6,9H,1-3,5H2,(H,10,11,12);2*1H.
What are the key properties of 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride?
3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride has a molecular weight of 237.13 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylmethylidene)piperidine;dihydrochloride is sourced from PubChem (CID 141119213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).