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

C17H25ClN6O — CID 118165497

IUPAC2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol
SMILESNc1nc(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C17H25ClN6O/c18-14-3-1-13(2-4-14)5-8-23(11-12-25)15-6-9-24(10-7-15)17-20-16(19)21-22-17/h1-4,15,25H,5-12H2,(H3,19,20,21,22)
InChIKeyWJUJBVLSGCCBRG-UHFFFAOYSA-N
MW364.88 g/mol
LogP1.55
Rot. Bonds7

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

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol (PubChem CID 118165497) has the molecular formula C17H25ClN6O and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol
PubChem CID118165497
Molecular FormulaC17H25ClN6O
Molecular Weight364.88 g/mol
Exact Mass364.18
IUPAC Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol
SMILESNc1nc(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C17H25ClN6O/c18-14-3-1-13(2-4-14)5-8-23(11-12-25)15-6-9-24(10-7-15)17-20-16(19)21-22-17/h1-4,15,25H,5-12H2,(H3,19,20,21,22)
InChIKeyWJUJBVLSGCCBRG-UHFFFAOYSA-N
XLogP1.55
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[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-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol (CID 118165497) is 2-[[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-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol?
The canonical SMILES for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol is Nc1nc(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol?
The InChIKey is WJUJBVLSGCCBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O/c18-14-3-1-13(2-4-14)5-8-23(11-12-25)15-6-9-24(10-7-15)17-20-16(19)21-22-17/h1-4,15,25H,5-12H2,(H3,19,20,21,22).
What are the key properties of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol?
2-[[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 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethanol is sourced from PubChem (CID 118165497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).