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

C16H14BN5O3 — CID 142419710

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIInChI=1S/C16H14BN5O3/c1-10-15(20-21-22(10)14-4-2-3-7-18-14)16(23)19-12-6-5-11-9-25-17(24)13(11)8-12/h2-8,24H,9H2,1H3,(H,19,23)
InChIKeyNZLNNIUTJOYBMK-UHFFFAOYSA-N
MW335.13 g/mol
LogP0.44
Rot. Bonds3

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

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide (PubChem CID 142419710) has the molecular formula C16H14BN5O3 and a molecular weight of 335.13 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide
PubChem CID142419710
Molecular FormulaC16H14BN5O3
Molecular Weight335.13 g/mol
Exact Mass335.12
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIInChI=1S/C16H14BN5O3/c1-10-15(20-21-22(10)14-4-2-3-7-18-14)16(23)19-12-6-5-11-9-25-17(24)13(11)8-12/h2-8,24H,9H2,1H3,(H,19,23)
InChIKeyNZLNNIUTJOYBMK-UHFFFAOYSA-N
XLogP0.44
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 50.44
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-pyridin-2-yltriazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide (CID 142419710) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide?
The InChIKey is NZLNNIUTJOYBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BN5O3/c1-10-15(20-21-22(10)14-4-2-3-7-18-14)16(23)19-12-6-5-11-9-25-17(24)13(11)8-12/h2-8,24H,9H2,1H3,(H,19,23).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-methyl-1-pyridin-2-yltriazole-4-carboxamide has a molecular weight of 335.13 g/mol, XLogP of 0.44, 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-pyridin-2-yltriazole-4-carboxamide is sourced from PubChem (CID 142419710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).