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

C16H11BF3N5O3 — CID 142419726

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1nnn(-c2cccnc2)c1C(F)(F)F
InChIInChI=1S/C16H11BF3N5O3/c18-16(19,20)14-13(23-24-25(14)11-2-1-5-21-7-11)15(26)22-10-4-3-9-8-28-17(27)12(9)6-10/h1-7,27H,8H2,(H,22,26)
InChIKeyYDNDXPZSTKNDBX-UHFFFAOYSA-N
MW389.10 g/mol
LogP1.15
Rot. Bonds3

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

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 142419726) has the molecular formula C16H11BF3N5O3 and a molecular weight of 389.10 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID142419726
Molecular FormulaC16H11BF3N5O3
Molecular Weight389.10 g/mol
Exact Mass389.09
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1nnn(-c2cccnc2)c1C(F)(F)F
InChIInChI=1S/C16H11BF3N5O3/c18-16(19,20)14-13(23-24-25(14)11-2-1-5-21-7-11)15(26)22-10-4-3-9-8-28-17(27)12(9)6-10/h1-7,27H,8H2,(H,22,26)
InChIKeyYDNDXPZSTKNDBX-UHFFFAOYSA-N
XLogP1.15
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.10
LogP ≤ 51.15
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-3-yl-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide (CID 142419726) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1nnn(-c2cccnc2)c1C(F)(F)F.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is YDNDXPZSTKNDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF3N5O3/c18-16(19,20)14-13(23-24-25(14)11-2-1-5-21-7-11)15(26)22-10-4-3-9-8-28-17(27)12(9)6-10/h1-7,27H,8H2,(H,22,26).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 389.10 g/mol, XLogP of 1.15, 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-3-yl-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 142419726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).