3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

C20H28N6O — CID 154995557

IUPAC3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1cccc(OC(C)c2nnc(C3CCC(N=[N+]=[N-])CC3)n2C)c1
InChIInChI=1S/C20H28N6O/c1-13(2)16-6-5-7-18(12-16)27-14(3)19-23-24-20(26(19)4)15-8-10-17(11-9-15)22-25-21/h5-7,12-15,17H,8-11H2,1-4H3
InChIKeyOZYGLEYQHHBLKM-UHFFFAOYSA-N
MW368.49 g/mol
LogP5.41
Rot. Bonds6

About 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 154995557) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
PubChem CID154995557
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1cccc(OC(C)c2nnc(C3CCC(N=[N+]=[N-])CC3)n2C)c1
InChIInChI=1S/C20H28N6O/c1-13(2)16-6-5-7-18(12-16)27-14(3)19-23-24-20(26(19)4)15-8-10-17(11-9-15)22-25-21/h5-7,12-15,17H,8-11H2,1-4H3
InChIKeyOZYGLEYQHHBLKM-UHFFFAOYSA-N
XLogP5.41
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (CID 154995557) is 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is CC(C)c1cccc(OC(C)c2nnc(C3CCC(N=[N+]=[N-])CC3)n2C)c1.
What is the InChIKey of 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is OZYGLEYQHHBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-13(2)16-6-5-7-18(12-16)27-14(3)19-23-24-20(26(19)4)15-8-10-17(11-9-15)22-25-21/h5-7,12-15,17H,8-11H2,1-4H3.
What are the key properties of 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 368.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidocyclohexyl)-4-methyl-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 154995557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).