5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline

C15H12BrClN4 — CID 82568732

IUPAC5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
SMILESNc1cc(-c2n[nH]c(Cc3cccc(Br)c3)n2)ccc1Cl
InChIInChI=1S/C15H12BrClN4/c16-11-3-1-2-9(6-11)7-14-19-15(21-20-14)10-4-5-12(17)13(18)8-10/h1-6,8H,7,18H2,(H,19,20,21)
InChIKeyIZPDWQOVYFEODQ-UHFFFAOYSA-N
MW363.65 g/mol
LogP4.06
Rot. Bonds3

About 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline

5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline (PubChem CID 82568732) has the molecular formula C15H12BrClN4 and a molecular weight of 363.65 g/mol. Its IUPAC name is 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
PubChem CID82568732
Molecular FormulaC15H12BrClN4
Molecular Weight363.65 g/mol
Exact Mass361.99
IUPAC Name5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
SMILESNc1cc(-c2n[nH]c(Cc3cccc(Br)c3)n2)ccc1Cl
InChIInChI=1S/C15H12BrClN4/c16-11-3-1-2-9(6-11)7-14-19-15(21-20-14)10-4-5-12(17)13(18)8-10/h1-6,8H,7,18H2,(H,19,20,21)
InChIKeyIZPDWQOVYFEODQ-UHFFFAOYSA-N
XLogP4.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
CID 82568645
2-chloro-5-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568723
2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568747
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568531
5-(3-bromophenyl)-2-chloroaniline
CID 115503808
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115568502
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568607

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
The IUPAC name of 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline (CID 82568732) is 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline.
What is the SMILES notation for 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
The canonical SMILES for 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline is Nc1cc(-c2n[nH]c(Cc3cccc(Br)c3)n2)ccc1Cl.
What is the InChIKey of 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
The InChIKey is IZPDWQOVYFEODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4/c16-11-3-1-2-9(6-11)7-14-19-15(21-20-14)10-4-5-12(17)13(18)8-10/h1-6,8H,7,18H2,(H,19,20,21).
What are the key properties of 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline?
5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline has a molecular weight of 363.65 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline is sourced from PubChem (CID 82568732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).