4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide

C12H12BrN5O2 — CID 60982809

IUPAC4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H12BrN5O2/c13-9-3-1-8(2-4-9)12(20)15-6-11(19)14-5-10-16-7-17-18-10/h1-4,7H,5-6H2,(H,14,19)(H,15,20)(H,16,17,18)
InChIKeyBVWQXIBRRVUDMG-UHFFFAOYSA-N
MW338.17 g/mol
LogP0.61
Rot. Bonds5

About 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide

4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide (PubChem CID 60982809) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide
PubChem CID60982809
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H12BrN5O2/c13-9-3-1-8(2-4-9)12(20)15-6-11(19)14-5-10-16-7-17-18-10/h1-4,7H,5-6H2,(H,14,19)(H,15,20)(H,16,17,18)
InChIKeyBVWQXIBRRVUDMG-UHFFFAOYSA-N
XLogP0.61
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzamide
CID 6499836
3-bromo-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide
CID 6499842
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 6623447
3-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588890
4-Bromo-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide
CID 13588903
4-bromo-N-[5-(1,2,4-triazol-1-yl)pentyl]benzamide
CID 13588905
(4-bromophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 72146867
4-bromo-N-[4-(1,2,4-triazol-1-yl)butyl]benzamide
CID 13588863
4-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588878
4-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
CID 47210750
2-bromo-N-(2-(6-oxo-3-(1H-1,2,4-triazol-1-yl)pyridazin-1(6H)-yl)ethyl)benzamide
CID 71805248
2-bromo-6-fluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 71862156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide (CID 60982809) is 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide is O=C(CNC(=O)c1ccc(Br)cc1)NCc1ncn[nH]1.
What is the InChIKey of 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide?
The InChIKey is BVWQXIBRRVUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c13-9-3-1-8(2-4-9)12(20)15-6-11(19)14-5-10-16-7-17-18-10/h1-4,7H,5-6H2,(H,14,19)(H,15,20)(H,16,17,18).
What are the key properties of 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide?
4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide has a molecular weight of 338.17 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 60982809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).