3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide

C19H12BrFN4O — CID 1362333

IUPAC3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Br)c1
InChIInChI=1S/C19H12BrFN4O/c20-13-3-1-2-12(10-13)19(26)22-15-6-9-17-18(11-15)24-25(23-17)16-7-4-14(21)5-8-16/h1-11H,(H,22,26)
InChIKeyHVKADHDELRDDCX-UHFFFAOYSA-N
MW411.23 g/mol
LogP4.57
Rot. Bonds3

About 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide

3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide (PubChem CID 1362333) has the molecular formula C19H12BrFN4O and a molecular weight of 411.23 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
PubChem CID1362333
Molecular FormulaC19H12BrFN4O
Molecular Weight411.23 g/mol
Exact Mass410.02
IUPAC Name3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Br)c1
InChIInChI=1S/C19H12BrFN4O/c20-13-3-1-2-12(10-13)19(26)22-15-6-9-17-18(11-15)24-25(23-17)16-7-4-14(21)5-8-16/h1-11H,(H,22,26)
InChIKeyHVKADHDELRDDCX-UHFFFAOYSA-N
XLogP4.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-propoxybenzamide
CID 17219968
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
N-[2-(4-fluorophenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 952245
4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 29093869
2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 1363425
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
3-bromo-N-(4-pyrazol-1-ylphenyl)benzamide
CID 35761421
N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]benzamide
CID 1215874

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide (CID 1362333) is 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide is O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
The InChIKey is HVKADHDELRDDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN4O/c20-13-3-1-2-12(10-13)19(26)22-15-6-9-17-18(11-15)24-25(23-17)16-7-4-14(21)5-8-16/h1-11H,(H,22,26).
What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide has a molecular weight of 411.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 1362333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).