4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

C15H24BN3O3 — CID 172644725

IUPAC4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2nn(C3CCCO3)nc2C2CC2)OC1(C)C
InChIInChI=1S/C15H24BN3O3/c1-14(2)15(3,4)22-16(21-14)13-12(10-7-8-10)17-19(18-13)11-6-5-9-20-11/h10-11H,5-9H2,1-4H3
InChIKeyINCKWHLHOUQVML-UHFFFAOYSA-N
MW305.19 g/mol
LogP1.76
Rot. Bonds3

About 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 172644725) has the molecular formula C15H24BN3O3 and a molecular weight of 305.19 g/mol. Its IUPAC name is 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID172644725
Molecular FormulaC15H24BN3O3
Molecular Weight305.19 g/mol
Exact Mass305.19
IUPAC Name4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2nn(C3CCCO3)nc2C2CC2)OC1(C)C
InChIInChI=1S/C15H24BN3O3/c1-14(2)15(3,4)22-16(21-14)13-12(10-7-8-10)17-19(18-13)11-6-5-9-20-11/h10-11H,5-9H2,1-4H3
InChIKeyINCKWHLHOUQVML-UHFFFAOYSA-N
XLogP1.76
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 172644725) is 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CC1(C)OB(c2nn(C3CCCO3)nc2C2CC2)OC1(C)C.
What is the InChIKey of 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is INCKWHLHOUQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BN3O3/c1-14(2)15(3,4)22-16(21-14)13-12(10-7-8-10)17-19(18-13)11-6-5-9-20-11/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 305.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(oxolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 172644725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).