4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine

C16H24N4O — CID 167923037

IUPAC4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESC1CN(c2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)CCO1
InChIInChI=1S/C16H24N4O/c1-3-21-4-2-20(1)15-17-14(18-19-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,17,18,19)
InChIKeyWKSJOEDLVZBROH-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.11
Rot. Bonds2

About 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine

4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 167923037) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID167923037
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESC1CN(c2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)CCO1
InChIInChI=1S/C16H24N4O/c1-3-21-4-2-20(1)15-17-14(18-19-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,17,18,19)
InChIKeyWKSJOEDLVZBROH-UHFFFAOYSA-N
XLogP2.11
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine (CID 167923037) is 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine is C1CN(c2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)CCO1.
What is the InChIKey of 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is WKSJOEDLVZBROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-3-21-4-2-20(1)15-17-14(18-19-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,17,18,19).
What are the key properties of 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 288.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 167923037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).