N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine

C16H14BrClN4 — CID 75422844

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
SMILESClc1ccc(Br)c(CNCc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C16H14BrClN4/c17-16-6-3-14(18)7-13(16)9-19-8-12-1-4-15(5-2-12)22-11-20-10-21-22/h1-7,10-11,19H,8-9H2
InChIKeyJRLJKWRRGKTNAB-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.97
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine

N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine (PubChem CID 75422844) has the molecular formula C16H14BrClN4 and a molecular weight of 377.67 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
PubChem CID75422844
Molecular FormulaC16H14BrClN4
Molecular Weight377.67 g/mol
Exact Mass376.01
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
SMILESClc1ccc(Br)c(CNCc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C16H14BrClN4/c17-16-6-3-14(18)7-13(16)9-19-8-12-1-4-15(5-2-12)22-11-20-10-21-22/h1-7,10-11,19H,8-9H2
InChIKeyJRLJKWRRGKTNAB-UHFFFAOYSA-N
XLogP3.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66159083
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111198016
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55795750
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 87011517
1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884449
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111708942
1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
N-[(6-methyl-2-pyridinyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 78895283
N-[(2-bromo-5-chlorophenyl)methyl]-1-(6-methoxy-3-pyridinyl)methanamine
CID 66161046
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111720378

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine (CID 75422844) is N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine is Clc1ccc(Br)c(CNCc2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine?
The InChIKey is JRLJKWRRGKTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN4/c17-16-6-3-14(18)7-13(16)9-19-8-12-1-4-15(5-2-12)22-11-20-10-21-22/h1-7,10-11,19H,8-9H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine has a molecular weight of 377.67 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 75422844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).