2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine

C21H23ClN4O2 — CID 162681091

IUPAC2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine
SMILESCCOc1nnc(C2CCC(Oc3ccccn3)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O2/c1-2-27-21-25-24-20(26(21)17-10-8-16(22)9-11-17)15-6-12-18(13-7-15)28-19-5-3-4-14-23-19/h3-5,8-11,14-15,18H,2,6-7,12-13H2,1H3
InChIKeyFBEXXEDAXJAHRJ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine

2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine (PubChem CID 162681091) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine
PubChem CID162681091
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine
SMILESCCOc1nnc(C2CCC(Oc3ccccn3)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O2/c1-2-27-21-25-24-20(26(21)17-10-8-16(22)9-11-17)15-6-12-18(13-7-15)28-19-5-3-4-14-23-19/h3-5,8-11,14-15,18H,2,6-7,12-13H2,1H3
InChIKeyFBEXXEDAXJAHRJ-UHFFFAOYSA-N
XLogP4.82
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine (CID 162681091) is 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine is CCOc1nnc(C2CCC(Oc3ccccn3)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine?
The InChIKey is FBEXXEDAXJAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-2-27-21-25-24-20(26(21)17-10-8-16(22)9-11-17)15-6-12-18(13-7-15)28-19-5-3-4-14-23-19/h3-5,8-11,14-15,18H,2,6-7,12-13H2,1H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine?
2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine has a molecular weight of 398.89 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-5-ethoxy-1,2,4-triazol-3-yl]cyclohexyl]oxypyridine is sourced from PubChem (CID 162681091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).