4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole

C12H16BN3O2S — CID 172644922

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole
SMILESCC1(C)OB(c2cn(-c3cccs3)nn2)OC1(C)C
InChIInChI=1S/C12H16BN3O2S/c1-11(2)12(3,4)18-13(17-11)9-8-16(15-14-9)10-6-5-7-19-10/h5-8H,1-4H3
InChIKeyKVBLMCPAGOWHLA-UHFFFAOYSA-N
MW277.16 g/mol
LogP1.63
Rot. Bonds2

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole (PubChem CID 172644922) has the molecular formula C12H16BN3O2S and a molecular weight of 277.16 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole
PubChem CID172644922
Molecular FormulaC12H16BN3O2S
Molecular Weight277.16 g/mol
Exact Mass277.11
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole
SMILESCC1(C)OB(c2cn(-c3cccs3)nn2)OC1(C)C
InChIInChI=1S/C12H16BN3O2S/c1-11(2)12(3,4)18-13(17-11)9-8-16(15-14-9)10-6-5-7-19-10/h5-8H,1-4H3
InChIKeyKVBLMCPAGOWHLA-UHFFFAOYSA-N
XLogP1.63
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 51.63
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole (CID 172644922) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole is CC1(C)OB(c2cn(-c3cccs3)nn2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole?
The InChIKey is KVBLMCPAGOWHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O2S/c1-11(2)12(3,4)18-13(17-11)9-8-16(15-14-9)10-6-5-7-19-10/h5-8H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole has a molecular weight of 277.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole is sourced from PubChem (CID 172644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).