2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol

C19H27ClN4O — CID 97433681

IUPAC2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCN1CCC[C@H](CCc2nc(Cc3cccc(Cl)c3)nn2CCO)C1
InChIInChI=1S/C19H27ClN4O/c1-23-9-3-5-15(14-23)7-8-19-21-18(22-24(19)10-11-25)13-16-4-2-6-17(20)12-16/h2,4,6,12,15,25H,3,5,7-11,13-14H2,1H3/t15-/m1/s1
InChIKeyBPPIQSHHRVLDQL-OAHLLOKOSA-N
MW362.91 g/mol
LogP2.79
Rot. Bonds7

About 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol

2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 97433681) has the molecular formula C19H27ClN4O and a molecular weight of 362.91 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID97433681
Molecular FormulaC19H27ClN4O
Molecular Weight362.91 g/mol
Exact Mass362.19
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCN1CCC[C@H](CCc2nc(Cc3cccc(Cl)c3)nn2CCO)C1
InChIInChI=1S/C19H27ClN4O/c1-23-9-3-5-15(14-23)7-8-19-21-18(22-24(19)10-11-25)13-16-4-2-6-17(20)12-16/h2,4,6,12,15,25H,3,5,7-11,13-14H2,1H3/t15-/m1/s1
InChIKeyBPPIQSHHRVLDQL-OAHLLOKOSA-N
XLogP2.79
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol (CID 97433681) is 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol is CN1CCC[C@H](CCc2nc(Cc3cccc(Cl)c3)nn2CCO)C1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is BPPIQSHHRVLDQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27ClN4O/c1-23-9-3-5-15(14-23)7-8-19-21-18(22-24(19)10-11-25)13-16-4-2-6-17(20)12-16/h2,4,6,12,15,25H,3,5,7-11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol?
2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 362.91 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-5-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 97433681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).