2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide

C19H19BrN4O2 — CID 51701480

IUPAC2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCC[C@@H](C)c1ccc(O)c(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1
InChIInChI=1S/C19H19BrN4O2/c1-3-12(2)13-4-7-18(25)17(8-13)23-19(26)15-9-14(5-6-16(15)20)24-10-21-22-11-24/h4-12,25H,3H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyHQQDIOUSUXKWPY-GFCCVEGCSA-N
MW415.29 g/mol
LogP4.50
Rot. Bonds5

About 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide

2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 51701480) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID51701480
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCC[C@@H](C)c1ccc(O)c(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1
InChIInChI=1S/C19H19BrN4O2/c1-3-12(2)13-4-7-18(25)17(8-13)23-19(26)15-9-14(5-6-16(15)20)24-10-21-22-11-24/h4-12,25H,3H2,1-2H3,(H,23,26)/t12-/m1/s1
InChIKeyHQQDIOUSUXKWPY-GFCCVEGCSA-N
XLogP4.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide (CID 51701480) is 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide is CC[C@@H](C)c1ccc(O)c(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1.
What is the InChIKey of 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is HQQDIOUSUXKWPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-3-12(2)13-4-7-18(25)17(8-13)23-19(26)15-9-14(5-6-16(15)20)24-10-21-22-11-24/h4-12,25H,3H2,1-2H3,(H,23,26)/t12-/m1/s1.
What are the key properties of 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide?
2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 415.29 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 51701480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).