N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine

C22H18BrClN4O — CID 167836607

IUPACN-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine
SMILESClc1ccc(OCc2ccc(-c3nc(NCc4ccc(Br)cc4)n[nH]3)cc2)cc1
InChIInChI=1S/C22H18BrClN4O/c23-18-7-3-15(4-8-18)13-25-22-26-21(27-28-22)17-5-1-16(2-6-17)14-29-20-11-9-19(24)10-12-20/h1-12H,13-14H2,(H2,25,26,27,28)
InChIKeyJHMXXKQFZUGJAE-UHFFFAOYSA-N
MW469.77 g/mol
LogP6.08
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine

N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 167836607) has the molecular formula C22H18BrClN4O and a molecular weight of 469.77 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID167836607
Molecular FormulaC22H18BrClN4O
Molecular Weight469.77 g/mol
Exact Mass468.04
IUPAC NameN-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine
SMILESClc1ccc(OCc2ccc(-c3nc(NCc4ccc(Br)cc4)n[nH]3)cc2)cc1
InChIInChI=1S/C22H18BrClN4O/c23-18-7-3-15(4-8-18)13-25-22-26-21(27-28-22)17-5-1-16(2-6-17)14-29-20-11-9-19(24)10-12-20/h1-12H,13-14H2,(H2,25,26,27,28)
InChIKeyJHMXXKQFZUGJAE-UHFFFAOYSA-N
XLogP6.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121541
3-(4-bromophenyl)-5-(4-chlorophenyl)-1H-1,2,4-triazole
CID 141477531
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 4227429
N-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
CID 18778252
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6458719
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanamine;hydrochloride
CID 17292549
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117217
N-[4-acetamido-6-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3,5-triazin-2-yl]acetamide
CID 134098728
CID 59348799
CID 59348799
N-[[4-[(4-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63497866
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290745

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine (CID 167836607) is N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine is Clc1ccc(OCc2ccc(-c3nc(NCc4ccc(Br)cc4)n[nH]3)cc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is JHMXXKQFZUGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4O/c23-18-7-3-15(4-8-18)13-25-22-26-21(27-28-22)17-5-1-16(2-6-17)14-29-20-11-9-19(24)10-12-20/h1-12H,13-14H2,(H2,25,26,27,28).
What are the key properties of N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine?
N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 469.77 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-[4-[(4-chlorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167836607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).