3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine

C18H30N8 — CID 136516291

IUPAC3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine
SMILESCC(CCN1CCCC(c2ncn[nH]2)C1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C18H30N8/c1-14(26-8-3-5-16(11-26)18-20-13-22-24-18)6-9-25-7-2-4-15(10-25)17-19-12-21-23-17/h12-16H,2-11H2,1H3,(H,19,21,23)(H,20,22,24)
InChIKeyPABSJCIBCKXEIH-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.76
Rot. Bonds6

About 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine

3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine (PubChem CID 136516291) has the molecular formula C18H30N8 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine
PubChem CID136516291
Molecular FormulaC18H30N8
Molecular Weight358.49 g/mol
Exact Mass358.26
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine
SMILESCC(CCN1CCCC(c2ncn[nH]2)C1)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C18H30N8/c1-14(26-8-3-5-16(11-26)18-20-13-22-24-18)6-9-25-7-2-4-15(10-25)17-19-12-21-23-17/h12-16H,2-11H2,1H3,(H,19,21,23)(H,20,22,24)
InChIKeyPABSJCIBCKXEIH-UHFFFAOYSA-N
XLogP1.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine (CID 136516291) is 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine is CC(CCN1CCCC(c2ncn[nH]2)C1)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine?
The InChIKey is PABSJCIBCKXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8/c1-14(26-8-3-5-16(11-26)18-20-13-22-24-18)6-9-25-7-2-4-15(10-25)17-19-12-21-23-17/h12-16H,2-11H2,1H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine?
3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine has a molecular weight of 358.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-1-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-2-yl]piperidine is sourced from PubChem (CID 136516291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).