1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine

C26H29ClN6 — CID 118165290

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n[nH]1
InChIInChI=1S/C26H29ClN6/c27-22-10-8-19(9-11-22)12-15-33(18-21-6-3-5-20-4-1-2-7-24(20)21)23-13-16-32(17-14-23)26-29-25(28)30-31-26/h1-11,23H,12-18H2,(H3,28,29,30,31)
InChIKeyNYPZTUJJTVSIOH-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.91
Rot. Bonds7

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine (PubChem CID 118165290) has the molecular formula C26H29ClN6 and a molecular weight of 461.01 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine
PubChem CID118165290
Molecular FormulaC26H29ClN6
Molecular Weight461.01 g/mol
Exact Mass460.21
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n[nH]1
InChIInChI=1S/C26H29ClN6/c27-22-10-8-19(9-11-22)12-15-33(18-21-6-3-5-20-4-1-2-7-24(20)21)23-13-16-32(17-14-23)26-29-25(28)30-31-26/h1-11,23H,12-18H2,(H3,28,29,30,31)
InChIKeyNYPZTUJJTVSIOH-UHFFFAOYSA-N
XLogP4.91
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.91
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-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine (CID 118165290) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine?
The InChIKey is NYPZTUJJTVSIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6/c27-22-10-8-19(9-11-22)12-15-33(18-21-6-3-5-20-4-1-2-7-24(20)21)23-13-16-32(17-14-23)26-29-25(28)30-31-26/h1-11,23H,12-18H2,(H3,28,29,30,31).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine has a molecular weight of 461.01 g/mol, XLogP of 4.91, 7 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-chlorophenyl)ethyl]-N-(naphthalen-1-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 118165290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).