N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C16H15BrN4O — CID 87011161

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCOc1ccc(Br)cc1CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H15BrN4O/c1-22-16-7-2-13(17)8-12(16)9-19-14-3-5-15(6-4-14)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3
InChIKeyVSSWBKCHEOJDPF-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.65
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline

N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 87011161) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID87011161
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCOc1ccc(Br)cc1CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H15BrN4O/c1-22-16-7-2-13(17)8-12(16)9-19-14-3-5-15(6-4-14)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3
InChIKeyVSSWBKCHEOJDPF-UHFFFAOYSA-N
XLogP3.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590010
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
CID 62810813
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729032
N-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoro-5-methylaniline
CID 79055350
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 87011517
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319
N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 784383
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114060881
5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1227105
N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 115743587

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 87011161) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is COc1ccc(Br)cc1CNc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is VSSWBKCHEOJDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-22-16-7-2-13(17)8-12(16)9-19-14-3-5-15(6-4-14)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 359.23 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 87011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).