N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C16H15BrN4 — CID 66474810

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1cc(CNc2ccccc2-n2cncn2)ccc1Br
InChIInChI=1S/C16H15BrN4/c1-12-8-13(6-7-14(12)17)9-19-15-4-2-3-5-16(15)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3
InChIKeyLFLKCIWOPKODMD-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.95
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 66474810) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID66474810
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1cc(CNc2ccccc2-n2cncn2)ccc1Br
InChIInChI=1S/C16H15BrN4/c1-12-8-13(6-7-14(12)17)9-19-15-4-2-3-5-16(15)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3
InChIKeyLFLKCIWOPKODMD-UHFFFAOYSA-N
XLogP3.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62083593
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
N-[(3,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43784031
2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951256
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62749408

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 66474810) is N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1cc(CNc2ccccc2-n2cncn2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is LFLKCIWOPKODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-12-8-13(6-7-14(12)17)9-19-15-4-2-3-5-16(15)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 343.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 66474810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).