1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine

C20H32N6 — CID 118165445

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCc1ccc(C(C)(C)C)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C20H32N6/c1-20(2,3)16-7-5-15(6-8-16)9-12-25(4)17-10-13-26(14-11-17)19-22-18(21)23-24-19/h5-8,17H,9-14H2,1-4H3,(H3,21,22,23,24)
InChIKeyIVVWECVNHGBUAT-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.83
Rot. Bonds5

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine (PubChem CID 118165445) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine
PubChem CID118165445
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCc1ccc(C(C)(C)C)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C20H32N6/c1-20(2,3)16-7-5-15(6-8-16)9-12-25(4)17-10-13-26(14-11-17)19-22-18(21)23-24-19/h5-8,17H,9-14H2,1-4H3,(H3,21,22,23,24)
InChIKeyIVVWECVNHGBUAT-UHFFFAOYSA-N
XLogP2.83
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine (CID 118165445) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine is CN(CCc1ccc(C(C)(C)C)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is IVVWECVNHGBUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-20(2,3)16-7-5-15(6-8-16)9-12-25(4)17-10-13-26(14-11-17)19-22-18(21)23-24-19/h5-8,17H,9-14H2,1-4H3,(H3,21,22,23,24).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 356.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118165445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).