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

C18H27ClN6 — CID 118165621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
SMILESCC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23)
InChIKeyUFVQMJNACIVNSS-UHFFFAOYSA-N
MW362.91 g/mol
LogP2.96
Rot. Bonds6

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine (PubChem CID 118165621) has the molecular formula C18H27ClN6 and a molecular weight of 362.91 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
PubChem CID118165621
Molecular FormulaC18H27ClN6
Molecular Weight362.91 g/mol
Exact Mass362.20
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
SMILESCC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23)
InChIKeyUFVQMJNACIVNSS-UHFFFAOYSA-N
XLogP2.96
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.96
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-propan-2-ylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine (CID 118165621) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine is CC(C)N(CCc1ccc(Cl)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-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine?
The InChIKey is UFVQMJNACIVNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine has a molecular weight of 362.91 g/mol, XLogP of 2.96, 6 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-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 118165621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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