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

C9H18Cl2N4 — CID 155858502

IUPAC4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride
SMILESCCc1nc(C2CCNCC2)n[nH]1.Cl.Cl
InChIInChI=1S/C9H16N4.2ClH/c1-2-8-11-9(13-12-8)7-3-5-10-6-4-7;;/h7,10H,2-6H2,1H3,(H,11,12,13);2*1H
InChIKeyDBJOZKBWNLWFPQ-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.68
Rot. Bonds2

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

4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride (PubChem CID 155858502) has the molecular formula C9H18Cl2N4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride.

Molecular Properties

Compound Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride
PubChem CID155858502
Molecular FormulaC9H18Cl2N4
Molecular Weight253.18 g/mol
Exact Mass252.09
IUPAC Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride
SMILESCCc1nc(C2CCNCC2)n[nH]1.Cl.Cl
InChIInChI=1S/C9H16N4.2ClH/c1-2-8-11-9(13-12-8)7-3-5-10-6-4-7;;/h7,10H,2-6H2,1H3,(H,11,12,13);2*1H
InChIKeyDBJOZKBWNLWFPQ-UHFFFAOYSA-N
XLogP1.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride (CID 155858502) is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride.
What is the SMILES notation for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The canonical SMILES for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride is CCc1nc(C2CCNCC2)n[nH]1.Cl.Cl.
What is the InChIKey of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The InChIKey is DBJOZKBWNLWFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4.2ClH/c1-2-8-11-9(13-12-8)7-3-5-10-6-4-7;;/h7,10H,2-6H2,1H3,(H,11,12,13);2*1H.
What are the key properties of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride has a molecular weight of 253.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine;dihydrochloride is sourced from PubChem (CID 155858502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).