4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide

C17H15BrN4O2 — CID 16652463

IUPAC4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN4O2/c18-14-5-1-12(2-6-14)16-11-20-21-22(16)15-7-3-13(4-8-15)17(24)19-9-10-23/h1-8,11,23H,9-10H2,(H,19,24)
InChIKeyWBMHKYIOIAECBP-UHFFFAOYSA-N
MW387.24 g/mol
LogP2.42
Rot. Bonds5

About 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide

4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 16652463) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID16652463
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN4O2/c18-14-5-1-12(2-6-14)16-11-20-21-22(16)15-7-3-13(4-8-15)17(24)19-9-10-23/h1-8,11,23H,9-10H2,(H,19,24)
InChIKeyWBMHKYIOIAECBP-UHFFFAOYSA-N
XLogP2.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide (CID 16652463) is 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is WBMHKYIOIAECBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c18-14-5-1-12(2-6-14)16-11-20-21-22(16)15-7-3-13(4-8-15)17(24)19-9-10-23/h1-8,11,23H,9-10H2,(H,19,24).
What are the key properties of 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide?
4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 387.24 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 16652463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).