1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

C16H30N6 — CID 77091044

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCCN1CCCC(CN2CCN(CCn3cncn3)CC2)C1
InChIInChI=1S/C16H30N6/c1-2-19-5-3-4-16(12-19)13-21-8-6-20(7-9-21)10-11-22-15-17-14-18-22/h14-16H,2-13H2,1H3
InChIKeyLKTJWWGRVQGGKW-UHFFFAOYSA-N
MW306.46 g/mol
LogP0.63
Rot. Bonds6

About 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (PubChem CID 77091044) has the molecular formula C16H30N6 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
PubChem CID77091044
Molecular FormulaC16H30N6
Molecular Weight306.46 g/mol
Exact Mass306.25
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCCN1CCCC(CN2CCN(CCn3cncn3)CC2)C1
InChIInChI=1S/C16H30N6/c1-2-19-5-3-4-16(12-19)13-21-8-6-20(7-9-21)10-11-22-15-17-14-18-22/h14-16H,2-13H2,1H3
InChIKeyLKTJWWGRVQGGKW-UHFFFAOYSA-N
XLogP0.63
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (CID 77091044) is 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is CCN1CCCC(CN2CCN(CCn3cncn3)CC2)C1.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The InChIKey is LKTJWWGRVQGGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6/c1-2-19-5-3-4-16(12-19)13-21-8-6-20(7-9-21)10-11-22-15-17-14-18-22/h14-16H,2-13H2,1H3.
What are the key properties of 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine has a molecular weight of 306.46 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 77091044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).