1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol

C13H21F3N4O — CID 72923951

IUPAC1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
SMILESCC(C)c1nc(CN2CCCC(O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-9(2)12-17-11(20(18-12)8-13(14,15)16)7-19-5-3-4-10(21)6-19/h9-10,21H,3-8H2,1-2H3
InChIKeyMBQCYCKQEDQQBC-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.92
Rot. Bonds4

About 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol

1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol (PubChem CID 72923951) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
PubChem CID72923951
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
SMILESCC(C)c1nc(CN2CCCC(O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-9(2)12-17-11(20(18-12)8-13(14,15)16)7-19-5-3-4-10(21)6-19/h9-10,21H,3-8H2,1-2H3
InChIKeyMBQCYCKQEDQQBC-UHFFFAOYSA-N
XLogP1.92
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The IUPAC name of 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol (CID 72923951) is 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol.
What is the SMILES notation for 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The canonical SMILES for 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol is CC(C)c1nc(CN2CCCC(O)C2)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The InChIKey is MBQCYCKQEDQQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-9(2)12-17-11(20(18-12)8-13(14,15)16)7-19-5-3-4-10(21)6-19/h9-10,21H,3-8H2,1-2H3.
What are the key properties of 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol has a molecular weight of 306.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 72923951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).