4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline

C14H11BrN4 — CID 115297043

IUPAC4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(Br)c(-c2nncn2-c2ccccc2)c1
InChIInChI=1S/C14H11BrN4/c15-13-7-6-10(16)8-12(13)14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,16H2
InChIKeyUSZQNRZBYOGFBB-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.28
Rot. Bonds2

About 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline

4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline (PubChem CID 115297043) has the molecular formula C14H11BrN4 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline
PubChem CID115297043
Molecular FormulaC14H11BrN4
Molecular Weight315.17 g/mol
Exact Mass314.02
IUPAC Name4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(Br)c(-c2nncn2-c2ccccc2)c1
InChIInChI=1S/C14H11BrN4/c15-13-7-6-10(16)8-12(13)14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,16H2
InChIKeyUSZQNRZBYOGFBB-UHFFFAOYSA-N
XLogP3.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393323
5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 62710247
3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole
CID 113300923
1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)pyrazol-5-amine
CID 62709739
4-methoxy-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 115412400
3-(5-chloro-2-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393449
4-phenyl-1,2,4-triazol-3-amine
CID 12949094
4-bromo-3-(1-methylbenzimidazol-2-yl)aniline
CID 113281116
3-(3,5-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115393385
4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,3-diamine
CID 142249451
4-(4-phenyl-1,2,4-triazol-3-yl)quinoline
CID 115393321
3-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393413

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline (CID 115297043) is 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline is Nc1ccc(Br)c(-c2nncn2-c2ccccc2)c1.
What is the InChIKey of 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is USZQNRZBYOGFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4/c15-13-7-6-10(16)8-12(13)14-18-17-9-19(14)11-4-2-1-3-5-11/h1-9H,16H2.
What are the key properties of 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline?
4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 315.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 115297043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).