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

C22H27ClN6 — CID 118165243

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27)
InChIKeyRMLGDXMULTYVKN-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.75
Rot. Bonds7

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine (PubChem CID 118165243) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
PubChem CID118165243
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27)
InChIKeyRMLGDXMULTYVKN-UHFFFAOYSA-N
XLogP3.75
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.75
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-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine (CID 118165243) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
The InChIKey is RMLGDXMULTYVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine has a molecular weight of 410.95 g/mol, XLogP of 3.75, 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-benzyl-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine is sourced from PubChem (CID 118165243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).