N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide

C17H16BN5O3 — CID 142419703

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2C)n1
InChIInChI=1S/C17H16BN5O3/c1-10-4-3-5-15(19-10)23-11(2)16(21-22-23)17(24)20-13-7-6-12-9-26-18(25)14(12)8-13/h3-8,25H,9H2,1-2H3,(H,20,24)
InChIKeyKIASHLHEXMLQSS-UHFFFAOYSA-N
MW349.16 g/mol
LogP0.75
Rot. Bonds3

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide (PubChem CID 142419703) has the molecular formula C17H16BN5O3 and a molecular weight of 349.16 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide
PubChem CID142419703
Molecular FormulaC17H16BN5O3
Molecular Weight349.16 g/mol
Exact Mass349.13
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2C)n1
InChIInChI=1S/C17H16BN5O3/c1-10-4-3-5-15(19-10)23-11(2)16(21-22-23)17(24)20-13-7-6-12-9-26-18(25)14(12)8-13/h3-8,25H,9H2,1-2H3,(H,20,24)
InChIKeyKIASHLHEXMLQSS-UHFFFAOYSA-N
XLogP0.75
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 50.75
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)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide (CID 142419703) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2C)n1.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide?
The InChIKey is KIASHLHEXMLQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN5O3/c1-10-4-3-5-15(19-10)23-11(2)16(21-22-23)17(24)20-13-7-6-12-9-26-18(25)14(12)8-13/h3-8,25H,9H2,1-2H3,(H,20,24).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide has a molecular weight of 349.16 g/mol, XLogP of 0.75, 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)-5-methyl-1-(6-methyl-2-pyridinyl)triazole-4-carboxamide is sourced from PubChem (CID 142419703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).