[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C16H20N4O2 — CID 46990721

IUPAC[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCCCC1CCc1ccc(O)cc1
InChIInChI=1S/C16H20N4O2/c21-14-8-5-12(6-9-14)4-7-13-3-1-2-10-20(13)16(22)15-17-11-18-19-15/h5-6,8-9,11,13,21H,1-4,7,10H2,(H,17,18,19)
InChIKeyWHUQQKBVQLUEAP-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.14
Rot. Bonds4

About [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 46990721) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID46990721
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCCCC1CCc1ccc(O)cc1
InChIInChI=1S/C16H20N4O2/c21-14-8-5-12(6-9-14)4-7-13-3-1-2-10-20(13)16(22)15-17-11-18-19-15/h5-6,8-9,11,13,21H,1-4,7,10H2,(H,17,18,19)
InChIKeyWHUQQKBVQLUEAP-UHFFFAOYSA-N
XLogP2.14
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 46990721) is [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)N1CCCCC1CCc1ccc(O)cc1.
What is the InChIKey of [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is WHUQQKBVQLUEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-14-8-5-12(6-9-14)4-7-13-3-1-2-10-20(13)16(22)15-17-11-18-19-15/h5-6,8-9,11,13,21H,1-4,7,10H2,(H,17,18,19).
What are the key properties of [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 46990721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).