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

C16H22Cl2N6 — CID 118165748

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCc1ccc(Cl)cc1Cl)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C16H22Cl2N6/c1-23(7-4-11-2-3-12(17)10-14(11)18)13-5-8-24(9-6-13)16-20-15(19)21-22-16/h2-3,10,13H,4-9H2,1H3,(H3,19,20,21,22)
InChIKeyCYCAZTRKOUNUPH-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.84
Rot. Bonds5

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine (PubChem CID 118165748) has the molecular formula C16H22Cl2N6 and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine
PubChem CID118165748
Molecular FormulaC16H22Cl2N6
Molecular Weight369.30 g/mol
Exact Mass368.13
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCc1ccc(Cl)cc1Cl)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C16H22Cl2N6/c1-23(7-4-11-2-3-12(17)10-14(11)18)13-5-8-24(9-6-13)16-20-15(19)21-22-16/h2-3,10,13H,4-9H2,1H3,(H3,19,20,21,22)
InChIKeyCYCAZTRKOUNUPH-UHFFFAOYSA-N
XLogP2.84
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.84
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-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine (CID 118165748) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine is CN(CCc1ccc(Cl)cc1Cl)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is CYCAZTRKOUNUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N6/c1-23(7-4-11-2-3-12(17)10-14(11)18)13-5-8-24(9-6-13)16-20-15(19)21-22-16/h2-3,10,13H,4-9H2,1H3,(H3,19,20,21,22).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 369.30 g/mol, XLogP of 2.84, 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-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118165748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).