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

C16H14BN5O3 — CID 153314534

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide
SMILESCn1nc(-c2cccnc2)nc1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C16H14BN5O3/c1-22-15(20-14(21-22)10-3-2-6-18-8-10)16(23)19-12-5-4-11-9-25-17(24)13(11)7-12/h2-8,24H,9H2,1H3,(H,19,23)
InChIKeyOWNFYRUMIQJTSN-UHFFFAOYSA-N
MW335.13 g/mol
LogP0.35
Rot. Bonds3

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

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide (PubChem CID 153314534) 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)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide
PubChem CID153314534
Molecular FormulaC16H14BN5O3
Molecular Weight335.13 g/mol
Exact Mass335.12
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide
SMILESCn1nc(-c2cccnc2)nc1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C16H14BN5O3/c1-22-15(20-14(21-22)10-3-2-6-18-8-10)16(23)19-12-5-4-11-9-25-17(24)13(11)7-12/h2-8,24H,9H2,1H3,(H,19,23)
InChIKeyOWNFYRUMIQJTSN-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
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)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide (CID 153314534) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide is Cn1nc(-c2cccnc2)nc1C(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is OWNFYRUMIQJTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BN5O3/c1-22-15(20-14(21-22)10-3-2-6-18-8-10)16(23)19-12-5-4-11-9-25-17(24)13(11)7-12/h2-8,24H,9H2,1H3,(H,19,23).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 335.13 g/mol, XLogP of 0.35, 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)-2-methyl-5-pyridin-3-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153314534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).