N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide

C15H12BN5O3 — CID 142419827

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1
InChIInChI=1S/C15H12BN5O3/c22-15(13-8-21(20-19-13)14-3-1-2-6-17-14)18-11-5-4-10-9-24-16(23)12(10)7-11/h1-8,23H,9H2,(H,18,22)
InChIKeyWGDKUVUCWKWKDA-UHFFFAOYSA-N
MW321.11 g/mol
LogP0.13
Rot. Bonds3

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide (PubChem CID 142419827) has the molecular formula C15H12BN5O3 and a molecular weight of 321.11 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide
PubChem CID142419827
Molecular FormulaC15H12BN5O3
Molecular Weight321.11 g/mol
Exact Mass321.10
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1
InChIInChI=1S/C15H12BN5O3/c22-15(13-8-21(20-19-13)14-3-1-2-6-17-14)18-11-5-4-10-9-24-16(23)12(10)7-11/h1-8,23H,9H2,(H,18,22)
InChIKeyWGDKUVUCWKWKDA-UHFFFAOYSA-N
XLogP0.13
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 50.13
H-Bond Donors ≤ 52
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 N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide (CID 142419827) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide?
The InChIKey is WGDKUVUCWKWKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BN5O3/c22-15(13-8-21(20-19-13)14-3-1-2-6-17-14)18-11-5-4-10-9-24-16(23)12(10)7-11/h1-8,23H,9H2,(H,18,22).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide has a molecular weight of 321.11 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-2-yltriazole-4-carboxamide is sourced from PubChem (CID 142419827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).