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

C16H15BrN4 — CID 82568645

IUPAC[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C16H15BrN4/c17-14-3-1-2-12(8-14)9-15-19-16(21-20-15)13-6-4-11(10-18)5-7-13/h1-8H,9-10,18H2,(H,19,20,21)
InChIKeyMJKOQIYTFBDOKL-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.28
Rot. Bonds4

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

[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine (PubChem CID 82568645) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
PubChem CID82568645
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C16H15BrN4/c17-14-3-1-2-12(8-14)9-15-19-16(21-20-15)13-6-4-11(10-18)5-7-13/h1-8H,9-10,18H2,(H,19,20,21)
InChIKeyMJKOQIYTFBDOKL-UHFFFAOYSA-N
XLogP3.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
CID 82568732
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022
[2-[(3-bromophenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004444
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
[5-[(3-bromophenyl)methyl]-1H-pyrazol-3-yl]methanamine
CID 115092952
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
2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800552
(3-bromophenyl)methanamine;hydroiodide
CID 175169219

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine (CID 82568645) is [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine is NCc1ccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)cc1.
What is the InChIKey of [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine?
The InChIKey is MJKOQIYTFBDOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c17-14-3-1-2-12(8-14)9-15-19-16(21-20-15)13-6-4-11(10-18)5-7-13/h1-8H,9-10,18H2,(H,19,20,21).
What are the key properties of [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine?
[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine has a molecular weight of 343.23 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 82568645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).