1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride

C17H27Cl3N6 — CID 122602630

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
SMILESCC1CN(c2n[nH]c(N)n2)CCC1N(C)CCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C17H25ClN6.2ClH/c1-12-11-24(17-20-16(19)21-22-17)10-8-15(12)23(2)9-7-13-3-5-14(18)6-4-13;;/h3-6,12,15H,7-11H2,1-2H3,(H3,19,20,21,22);2*1H
InChIKeyCEZYTJHERDSYHD-UHFFFAOYSA-N
MW421.80 g/mol
LogP3.27
Rot. Bonds5

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride (PubChem CID 122602630) has the molecular formula C17H27Cl3N6 and a molecular weight of 421.80 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
PubChem CID122602630
Molecular FormulaC17H27Cl3N6
Molecular Weight421.80 g/mol
Exact Mass420.14
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
SMILESCC1CN(c2n[nH]c(N)n2)CCC1N(C)CCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C17H25ClN6.2ClH/c1-12-11-24(17-20-16(19)21-22-17)10-8-15(12)23(2)9-7-13-3-5-14(18)6-4-13;;/h3-6,12,15H,7-11H2,1-2H3,(H3,19,20,21,22);2*1H
InChIKeyCEZYTJHERDSYHD-UHFFFAOYSA-N
XLogP3.27
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 53.27
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,3-dimethylpiperidin-4-amine;dihydrochloride?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride (CID 122602630) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride is CC1CN(c2n[nH]c(N)n2)CCC1N(C)CCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride?
The InChIKey is CEZYTJHERDSYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6.2ClH/c1-12-11-24(17-20-16(19)21-22-17)10-8-15(12)23(2)9-7-13-3-5-14(18)6-4-13;;/h3-6,12,15H,7-11H2,1-2H3,(H3,19,20,21,22);2*1H.
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride has a molecular weight of 421.80 g/mol, XLogP of 3.27, 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-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride is sourced from PubChem (CID 122602630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).