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

C17H25ClN6O — CID 122602529

IUPAC2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol
SMILESNc1nc(N2CCC(C(Cc3ccc(Cl)cc3)NCCO)CC2)n[nH]1
InChIInChI=1S/C17H25ClN6O/c18-14-3-1-12(2-4-14)11-15(20-7-10-25)13-5-8-24(9-6-13)17-21-16(19)22-23-17/h1-4,13,15,20,25H,5-11H2,(H3,19,21,22,23)
InChIKeyGFNLFQUOIJICPT-UHFFFAOYSA-N
MW364.88 g/mol
LogP1.45
Rot. Bonds7

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

2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol (PubChem CID 122602529) has the molecular formula C17H25ClN6O and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol
PubChem CID122602529
Molecular FormulaC17H25ClN6O
Molecular Weight364.88 g/mol
Exact Mass364.18
IUPAC Name2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol
SMILESNc1nc(N2CCC(C(Cc3ccc(Cl)cc3)NCCO)CC2)n[nH]1
InChIInChI=1S/C17H25ClN6O/c18-14-3-1-12(2-4-14)11-15(20-7-10-25)13-5-8-24(9-6-13)17-21-16(19)22-23-17/h1-4,13,15,20,25H,5-11H2,(H3,19,21,22,23)
InChIKeyGFNLFQUOIJICPT-UHFFFAOYSA-N
XLogP1.45
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol?
The IUPAC name of 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol (CID 122602529) is 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol.
What is the SMILES notation for 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol?
The canonical SMILES for 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol is Nc1nc(N2CCC(C(Cc3ccc(Cl)cc3)NCCO)CC2)n[nH]1.
What is the InChIKey of 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol?
The InChIKey is GFNLFQUOIJICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O/c18-14-3-1-12(2-4-14)11-15(20-7-10-25)13-5-8-24(9-6-13)17-21-16(19)22-23-17/h1-4,13,15,20,25H,5-11H2,(H3,19,21,22,23).
What are the key properties of 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol?
2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol has a molecular weight of 364.88 g/mol, XLogP of 1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-2-(4-chlorophenyl)ethyl]amino]ethanol is sourced from PubChem (CID 122602529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).