2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone

C19H19BN4O3 — CID 158598845

IUPAC2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)nnn1-c1ccccn1
InChIInChI=1S/C19H19BN4O3/c1-12-18(22-23-24(12)17-6-4-5-9-21-17)16(25)11-13-7-8-14-15(10-13)20(26)27-19(14,2)3/h4-10,26H,11H2,1-3H3
InChIKeyHVJKOSUEOGZNDO-UHFFFAOYSA-N
MW362.20 g/mol
LogP1.35
Rot. Bonds4

About 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone

2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone (PubChem CID 158598845) has the molecular formula C19H19BN4O3 and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone
PubChem CID158598845
Molecular FormulaC19H19BN4O3
Molecular Weight362.20 g/mol
Exact Mass362.16
IUPAC Name2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)nnn1-c1ccccn1
InChIInChI=1S/C19H19BN4O3/c1-12-18(22-23-24(12)17-6-4-5-9-21-17)16(25)11-13-7-8-14-15(10-13)20(26)27-19(14,2)3/h4-10,26H,11H2,1-3H3
InChIKeyHVJKOSUEOGZNDO-UHFFFAOYSA-N
XLogP1.35
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone?
The IUPAC name of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone (CID 158598845) is 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone?
The canonical SMILES for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone is Cc1c(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)nnn1-c1ccccn1.
What is the InChIKey of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone?
The InChIKey is HVJKOSUEOGZNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN4O3/c1-12-18(22-23-24(12)17-6-4-5-9-21-17)16(25)11-13-7-8-14-15(10-13)20(26)27-19(14,2)3/h4-10,26H,11H2,1-3H3.
What are the key properties of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone?
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone has a molecular weight of 362.20 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone is sourced from PubChem (CID 158598845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).