2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine

C17H31N5 — CID 118163734

IUPAC2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine
SMILESCc1nc(C2CCCN(C3CCNCC3)C2C(C)(C)C)n[nH]1
InChIInChI=1S/C17H31N5/c1-12-19-16(21-20-12)14-6-5-11-22(15(14)17(2,3)4)13-7-9-18-10-8-13/h13-15,18H,5-11H2,1-4H3,(H,19,20,21)
InChIKeyLBMKQCHATOHIMK-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.46
Rot. Bonds2

About 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine

2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine (PubChem CID 118163734) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine.

Molecular Properties

Compound Name2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine
PubChem CID118163734
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC Name2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine
SMILESCc1nc(C2CCCN(C3CCNCC3)C2C(C)(C)C)n[nH]1
InChIInChI=1S/C17H31N5/c1-12-19-16(21-20-12)14-6-5-11-22(15(14)17(2,3)4)13-7-9-18-10-8-13/h13-15,18H,5-11H2,1-4H3,(H,19,20,21)
InChIKeyLBMKQCHATOHIMK-UHFFFAOYSA-N
XLogP2.46
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine?
The IUPAC name of 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine (CID 118163734) is 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine.
What is the SMILES notation for 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine?
The canonical SMILES for 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine is Cc1nc(C2CCCN(C3CCNCC3)C2C(C)(C)C)n[nH]1.
What is the InChIKey of 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine?
The InChIKey is LBMKQCHATOHIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5/c1-12-19-16(21-20-12)14-6-5-11-22(15(14)17(2,3)4)13-7-9-18-10-8-13/h13-15,18H,5-11H2,1-4H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine?
2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine has a molecular weight of 305.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-piperidin-4-ylpiperidine is sourced from PubChem (CID 118163734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).