6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide

C12H10BrN5O2 — CID 166355458

IUPAC6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide
SMILESO=C(NCCc1cnoc1)c1cc(Br)cc2n[nH]nc12
InChIInChI=1S/C12H10BrN5O2/c13-8-3-9(11-10(4-8)16-18-17-11)12(19)14-2-1-7-5-15-20-6-7/h3-6H,1-2H2,(H,14,19)(H,16,17,18)
InChIKeyFBLOPHLXLAMLMA-UHFFFAOYSA-N
MW336.15 g/mol
LogP1.68
Rot. Bonds4

About 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide

6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide (PubChem CID 166355458) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide
PubChem CID166355458
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide
SMILESO=C(NCCc1cnoc1)c1cc(Br)cc2n[nH]nc12
InChIInChI=1S/C12H10BrN5O2/c13-8-3-9(11-10(4-8)16-18-17-11)12(19)14-2-1-7-5-15-20-6-7/h3-6H,1-2H2,(H,14,19)(H,16,17,18)
InChIKeyFBLOPHLXLAMLMA-UHFFFAOYSA-N
XLogP1.68
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-(2-sulfamoylethyl)-2H-benzotriazole-4-carboxamide
CID 166184919
6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide
CID 166180087
6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide
CID 167842570
5-bromo-2-chloro-N-(2-pyrimidin-5-ylethyl)benzamide
CID 91813337
1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 167975840
5-bromo-2-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 65306899
2,5-dibromo-N-[2-(3,5-difluorophenyl)ethyl]benzamide
CID 114372223
N-[2-(4-chlorophenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 110853437
3-hydroxy-4-methyl-N-[1-[2-(1,2-oxazol-4-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 166387678
3-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
CID 100771698
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
CID 65236814
2-amino-5-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 114184224

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide (CID 166355458) is 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide is O=C(NCCc1cnoc1)c1cc(Br)cc2n[nH]nc12.
What is the InChIKey of 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide?
The InChIKey is FBLOPHLXLAMLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c13-8-3-9(11-10(4-8)16-18-17-11)12(19)14-2-1-7-5-15-20-6-7/h3-6H,1-2H2,(H,14,19)(H,16,17,18).
What are the key properties of 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide?
6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide has a molecular weight of 336.15 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 166355458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).