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

C16H21ClN4O — CID 164631493

IUPAC2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol
SMILESCn1c(-c2ccc(Cl)cc2)nnc1N1CCC[C@H](CCO)C1
InChIInChI=1S/C16H21ClN4O/c1-20-15(13-4-6-14(17)7-5-13)18-19-16(20)21-9-2-3-12(11-21)8-10-22/h4-7,12,22H,2-3,8-11H2,1H3/t12-/m1/s1
InChIKeyDEJYHESKASQBIE-GFCCVEGCSA-N
MW320.82 g/mol
LogP2.73
Rot. Bonds4

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

2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol (PubChem CID 164631493) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol
PubChem CID164631493
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol
SMILESCn1c(-c2ccc(Cl)cc2)nnc1N1CCC[C@H](CCO)C1
InChIInChI=1S/C16H21ClN4O/c1-20-15(13-4-6-14(17)7-5-13)18-19-16(20)21-9-2-3-12(11-21)8-10-22/h4-7,12,22H,2-3,8-11H2,1H3/t12-/m1/s1
InChIKeyDEJYHESKASQBIE-GFCCVEGCSA-N
XLogP2.73
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol?
The IUPAC name of 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol (CID 164631493) is 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol.
What is the SMILES notation for 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol?
The canonical SMILES for 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol is Cn1c(-c2ccc(Cl)cc2)nnc1N1CCC[C@H](CCO)C1.
What is the InChIKey of 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol?
The InChIKey is DEJYHESKASQBIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-20-15(13-4-6-14(17)7-5-13)18-19-16(20)21-9-2-3-12(11-21)8-10-22/h4-7,12,22H,2-3,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol?
2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol has a molecular weight of 320.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-3-yl]ethanol is sourced from PubChem (CID 164631493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).