(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol

C17H24N4O2 — CID 129426047

IUPAC(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccccc1)CN1CCCC[C@H]1Cn1cncn1
InChIInChI=1S/C17H24N4O2/c22-16(12-23-17-7-2-1-3-8-17)11-20-9-5-4-6-15(20)10-21-14-18-13-19-21/h1-3,7-8,13-16,22H,4-6,9-12H2/t15-,16-/m0/s1
InChIKeyHYWXHJQHKHJREM-HOTGVXAUSA-N
MW316.40 g/mol
LogP1.57
Rot. Bonds7

About (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol

(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol (PubChem CID 129426047) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
PubChem CID129426047
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccccc1)CN1CCCC[C@H]1Cn1cncn1
InChIInChI=1S/C17H24N4O2/c22-16(12-23-17-7-2-1-3-8-17)11-20-9-5-4-6-15(20)10-21-14-18-13-19-21/h1-3,7-8,13-16,22H,4-6,9-12H2/t15-,16-/m0/s1
InChIKeyHYWXHJQHKHJREM-HOTGVXAUSA-N
XLogP1.57
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 100841531
(2R)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95323465
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95610445
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426034
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
(2R)-1-(4-methoxyphenoxy)-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 100843480

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol (CID 129426047) is (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol is O[C@H](COc1ccccc1)CN1CCCC[C@H]1Cn1cncn1.
What is the InChIKey of (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is HYWXHJQHKHJREM-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-16(12-23-17-7-2-1-3-8-17)11-20-9-5-4-6-15(20)10-21-14-18-13-19-21/h1-3,7-8,13-16,22H,4-6,9-12H2/t15-,16-/m0/s1.
What are the key properties of (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol?
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol has a molecular weight of 316.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 129426047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).