3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole

C18H23N3O — CID 126780384

IUPAC3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole
SMILESCc1cccc(C)c1OCCn1nc(C2CC2)nc1C1CC1
InChIInChI=1S/C18H23N3O/c1-12-4-3-5-13(2)16(12)22-11-10-21-18(15-8-9-15)19-17(20-21)14-6-7-14/h3-5,14-15H,6-11H2,1-2H3
InChIKeyOTISPNZHPVZCAJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.73
Rot. Bonds6

About 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole

3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 126780384) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole
PubChem CID126780384
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole
SMILESCc1cccc(C)c1OCCn1nc(C2CC2)nc1C1CC1
InChIInChI=1S/C18H23N3O/c1-12-4-3-5-13(2)16(12)22-11-10-21-18(15-8-9-15)19-17(20-21)14-6-7-14/h3-5,14-15H,6-11H2,1-2H3
InChIKeyOTISPNZHPVZCAJ-UHFFFAOYSA-N
XLogP3.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole (CID 126780384) is 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole is Cc1cccc(C)c1OCCn1nc(C2CC2)nc1C1CC1.
What is the InChIKey of 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is OTISPNZHPVZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-12-4-3-5-13(2)16(12)22-11-10-21-18(15-8-9-15)19-17(20-21)14-6-7-14/h3-5,14-15H,6-11H2,1-2H3.
What are the key properties of 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole?
3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 297.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 126780384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).