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

C17H18N4 — CID 43691916

IUPACN-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCc1ccc(CNc2cccc(-n3cnnc3)c2)c(C)c1
InChIInChI=1S/C17H18N4/c1-13-6-7-15(14(2)8-13)10-18-16-4-3-5-17(9-16)21-11-19-20-12-21/h3-9,11-12,18H,10H2,1-2H3
InChIKeyIFWMBYGKWZDXOT-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.50
Rot. Bonds4

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

N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43691916) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43691916
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCc1ccc(CNc2cccc(-n3cnnc3)c2)c(C)c1
InChIInChI=1S/C17H18N4/c1-13-6-7-15(14(2)8-13)10-18-16-4-3-5-17(9-16)21-11-19-20-12-21/h3-9,11-12,18H,10H2,1-2H3
InChIKeyIFWMBYGKWZDXOT-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
CID 115904248
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691900
N-[(4-fluoro-2-methylphenyl)methyl]-3-pyrrol-1-ylaniline
CID 63445707
N-[(4-fluoro-2-methylphenyl)methyl]-3-imidazol-1-ylaniline
CID 62134903
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]aniline
CID 43678312
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
N-pentyl-3-(1,2,4-triazol-4-yl)aniline
CID 43691893
N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692029
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 43691916) is N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline is Cc1ccc(CNc2cccc(-n3cnnc3)c2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is IFWMBYGKWZDXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-6-7-15(14(2)8-13)10-18-16-4-3-5-17(9-16)21-11-19-20-12-21/h3-9,11-12,18H,10H2,1-2H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43691916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).