ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride

C16H29Cl2N5O2 — CID 138041578

IUPACethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1n[nH]c(C2CCN(CC3CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O2.2ClH/c1-2-23-16(22)15-18-14(19-20-15)13-5-9-21(10-6-13)11-12-3-7-17-8-4-12;;/h12-13,17H,2-11H2,1H3,(H,18,19,20);2*1H
InChIKeyLZEKVDUHBIYTRH-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.00
Rot. Bonds5

About ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride

ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride (PubChem CID 138041578) has the molecular formula C16H29Cl2N5O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride
PubChem CID138041578
Molecular FormulaC16H29Cl2N5O2
Molecular Weight394.35 g/mol
Exact Mass393.17
IUPAC Nameethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1n[nH]c(C2CCN(CC3CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O2.2ClH/c1-2-23-16(22)15-18-14(19-20-15)13-5-9-21(10-6-13)11-12-3-7-17-8-4-12;;/h12-13,17H,2-11H2,1H3,(H,18,19,20);2*1H
InChIKeyLZEKVDUHBIYTRH-UHFFFAOYSA-N
XLogP2.00
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride (CID 138041578) is ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride is CCOC(=O)c1n[nH]c(C2CCN(CC3CCNCC3)CC2)n1.Cl.Cl.
What is the InChIKey of ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride?
The InChIKey is LZEKVDUHBIYTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.2ClH/c1-2-23-16(22)15-18-14(19-20-15)13-5-9-21(10-6-13)11-12-3-7-17-8-4-12;;/h12-13,17H,2-11H2,1H3,(H,18,19,20);2*1H.
What are the key properties of ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride?
ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride has a molecular weight of 394.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 138041578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).