3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide

C10H8Br2N4O3 — CID 138044542

IUPAC3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H8Br2N4O3/c11-5-1-4(2-6(12)8(5)17)9(18)13-3-7-14-10(19)16-15-7/h1-2,17H,3H2,(H,13,18)(H2,14,15,16,19)
InChIKeyBGJQZQZZBVNSCU-UHFFFAOYSA-N
MW392.01 g/mol
LogP1.26
Rot. Bonds3

About 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide

3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 138044542) has the molecular formula C10H8Br2N4O3 and a molecular weight of 392.01 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID138044542
Molecular FormulaC10H8Br2N4O3
Molecular Weight392.01 g/mol
Exact Mass389.90
IUPAC Name3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H8Br2N4O3/c11-5-1-4(2-6(12)8(5)17)9(18)13-3-7-14-10(19)16-15-7/h1-2,17H,3H2,(H,13,18)(H2,14,15,16,19)
InChIKeyBGJQZQZZBVNSCU-UHFFFAOYSA-N
XLogP1.26
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.01
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-5-carboxamide
CID 137196607
3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 137092374
3-cyclopropyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 137218799
3-fluoro-4-morpholin-4-yl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 139007780
3-(2-methyl-6-propylpyrimidin-4-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 137027875
4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 136993204
2-(2,2-dimethylpropyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 138026413
N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 154862718
2,7-dimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 137001767
3-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 137210287
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 136692944

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide (CID 138044542) is 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide is O=C(NCc1n[nH]c(=O)[nH]1)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is BGJQZQZZBVNSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N4O3/c11-5-1-4(2-6(12)8(5)17)9(18)13-3-7-14-10(19)16-15-7/h1-2,17H,3H2,(H,13,18)(H2,14,15,16,19).
What are the key properties of 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 392.01 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 138044542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).