4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol

C21H30N4O2 — CID 72852719

IUPAC4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(c2nc(COc3ccccc3)nn2C2CCCCC2)CC1
InChIInChI=1S/C21H30N4O2/c1-24-14-12-21(26,13-15-24)20-22-19(16-27-18-10-6-3-7-11-18)23-25(20)17-8-4-2-5-9-17/h3,6-7,10-11,17,26H,2,4-5,8-9,12-16H2,1H3
InChIKeyYILQCUITQBBEKT-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.28
Rot. Bonds5

About 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol

4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol (PubChem CID 72852719) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
PubChem CID72852719
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(c2nc(COc3ccccc3)nn2C2CCCCC2)CC1
InChIInChI=1S/C21H30N4O2/c1-24-14-12-21(26,13-15-24)20-22-19(16-27-18-10-6-3-7-11-18)23-25(20)17-8-4-2-5-9-17/h3,6-7,10-11,17,26H,2,4-5,8-9,12-16H2,1H3
InChIKeyYILQCUITQBBEKT-UHFFFAOYSA-N
XLogP3.28
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol (CID 72852719) is 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol is CN1CCC(O)(c2nc(COc3ccccc3)nn2C2CCCCC2)CC1.
What is the InChIKey of 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
The InChIKey is YILQCUITQBBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-24-14-12-21(26,13-15-24)20-22-19(16-27-18-10-6-3-7-11-18)23-25(20)17-8-4-2-5-9-17/h3,6-7,10-11,17,26H,2,4-5,8-9,12-16H2,1H3.
What are the key properties of 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol has a molecular weight of 370.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 72852719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).